LMucko/crystallography-open-database huggingface dataset:
Towards Quantifying a Solvation Gradient in Dendrimers. Phenylene-Alkylene-Dendrons with Site-Specifically Incorporated Solvatochromic Pyrene Probes
Matthias Beinhoff; Wilfried Weigel; Wolfgang Rettig; Irene Brüdgam; Hans Hartl; Dieter Schlüter; Journal of Organic Chemistry 70 (2005) 6583–6591; doi:10.1021/jo050302p

data_4020361
_publ_section_title
;
Towards Quantifying a Solvation Gradient in Dendrimers.
Phenylene-Alkylene-Dendrons with Site-Specifically Incorporated
Solvatochromic Pyrene Probes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6583
_journal_page_last               6591
_journal_paper_doi               10.1021/jo050302p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H13 N O'
_chemical_formula_weight         331.35
_chemical_name_common            4-(8-Formyl-pyren-1-yl)-benzonitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8742(14)
_cell_length_b                   6.7877(7)
_cell_length_c                   16.8008(16)
_cell_measurement_temperature    153(2)
_cell_volume                     1606.3(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.370
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '153(2)K' was changed to '153(2)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020361
James R. Davies; Peter D. Kane; Christopher J. Moody; Alexandra M. Z. Slawin; Journal of Organic Chemistry 70 (2005) 5840–5851; doi:10.1021/jo050303h

data_4020362
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5840
_journal_page_last               5851
_journal_paper_doi               10.1021/jo050303h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H25 Br N2 O6'
_chemical_formula_sum            'C25 H25 Br N2 O6'
_chemical_formula_weight         529.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.929(3)
_cell_length_b                   11.194(2)
_cell_length_c                   15.075(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2486.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.414
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020362
James R. Davies; Peter D. Kane; Christopher J. Moody; Alexandra M. Z. Slawin; Journal of Organic Chemistry 70 (2005) 5840–5851; doi:10.1021/jo050303h

data_4020363
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5840
_journal_page_last               5851
_journal_paper_doi               10.1021/jo050303h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H32 N2 O6'
_chemical_formula_sum            'C24 H32 N2 O6'
_chemical_formula_weight         444.52
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.844(9)
_cell_length_b                   9.342(4)
_cell_length_c                   24.778(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5057(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.168
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020363
James R. Davies; Peter D. Kane; Christopher J. Moody; Alexandra M. Z. Slawin; Journal of Organic Chemistry 70 (2005) 5840–5851; doi:10.1021/jo050303h

data_4020364
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5840
_journal_page_last               5851
_journal_paper_doi               10.1021/jo050303h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H30 N2 O5'
_chemical_formula_sum            'C24 H30 N2 O5'
_chemical_formula_weight         426.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5246(10)
_cell_length_b                   31.609(4)
_cell_length_c                   9.6770(13)
_cell_measurement_temperature    125(2)
_cell_volume                     2278.7(5)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.243
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020364
Weiming Luo; Qian-sheng Yu; Harold W. Holloway; Damon Parrish; Nigel H. Greig; Arnold Brossi; Journal of Organic Chemistry 70 (2005) 6171–6176; doi:10.1021/jo0503052

data_4020365
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6171
_journal_page_last               6176
_journal_paper_doi               10.1021/jo0503052
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C12 H12 O5'
_chemical_formula_sum            'C12 H12 O5'
_chemical_formula_weight         236.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4273(2)
_cell_length_b                   9.2510(2)
_cell_length_c                   11.9107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1135.16(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.382
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020365
Weiming Luo; Qian-sheng Yu; Harold W. Holloway; Damon Parrish; Nigel H. Greig; Arnold Brossi; Journal of Organic Chemistry 70 (2005) 6171–6176; doi:10.1021/jo0503052

data_4020366
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6171
_journal_page_last               6176
_journal_paper_doi               10.1021/jo0503052
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H18 O4'
_chemical_formula_sum            'C18 H18 O4'
_chemical_formula_weight         298.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.941(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0355(19)
_cell_length_b                   13.636(2)
_cell_length_c                   8.6759(12)
_cell_measurement_temperature    103(2)
_cell_volume                     1514.1(4)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.309
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020366
Regioselective N-functionalization of tetraazacycloalkanes.
Frédéric Boschetti; Franck Denat; Enrique Espinosa; Alain Tabard; Yves Dory; Roger Guilard; Journal of Organic Chemistry 70 (2005) 7042–7053; doi:10.1021/jo050306u

data_4020367
_publ_section_title
;
Regioselective N-functionalization of tetraazacycloalkanes.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7042
_journal_page_last               7053
_journal_paper_doi               10.1021/jo050306u
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C13 H24 N4'
_chemical_formula_sum            'C13 H24 N4'
_chemical_formula_weight         236.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9240(2)
_cell_length_b                   14.2360(3)
_cell_length_c                   7.7270(6)
_cell_measurement_temperature    110(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     636.97(6)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.232
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020367
Regioselective N-functionalization of tetraazacycloalkanes.
Frédéric Boschetti; Franck Denat; Enrique Espinosa; Alain Tabard; Yves Dory; Roger Guilard; Journal of Organic Chemistry 70 (2005) 7042–7053; doi:10.1021/jo050306u

data_4020368
_publ_section_title
;
Regioselective N-functionalization of tetraazacycloalkanes.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7042
_journal_page_last               7053
_journal_paper_doi               10.1021/jo050306u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C19 H29 N4,Br'
_chemical_formula_sum            'C19 H29 Br N4'
_chemical_formula_weight         393.37
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4812(11)
_cell_length_b                   12.3362(7)
_cell_length_c                   17.8550(16)
_cell_measurement_temperature    115(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3630.2(5)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.440
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020368
Regioselective N-functionalization of tetraazacycloalkanes.
Frédéric Boschetti; Franck Denat; Enrique Espinosa; Alain Tabard; Yves Dory; Roger Guilard; Journal of Organic Chemistry 70 (2005) 7042–7053; doi:10.1021/jo050306u

data_4020369
_publ_section_title
;
Regioselective N-functionalization of tetraazacycloalkanes.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7042
_journal_page_last               7053
_journal_paper_doi               10.1021/jo050306u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C12 H25 Cl N4 O,1.5(H2 O)'
_chemical_formula_sum            'C12 H28 Cl N4 O2.5'
_chemical_formula_weight         303.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3110(2)
_cell_length_b                   8.18000(10)
_cell_length_c                   31.3030(5)
_cell_measurement_temperature    115(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3105.66(8)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.300
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H28 Cl N4 O2.50'
_cod_database_code               4020369
Regioselective N-functionalization of tetraazacycloalkanes.
Frédéric Boschetti; Franck Denat; Enrique Espinosa; Alain Tabard; Yves Dory; Roger Guilard; Journal of Organic Chemistry 70 (2005) 7042–7053; doi:10.1021/jo050306u

data_4020370
_publ_section_title
;
Regioselective N-functionalization of tetraazacycloalkanes.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7042
_journal_page_last               7053
_journal_paper_doi               10.1021/jo050306u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H26 N4'
_chemical_formula_sum            'C14 H26 N4'
_chemical_formula_weight         250.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.045(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0840(5)
_cell_length_b                   10.3889(5)
_cell_length_c                   8.9091(5)
_cell_measurement_temperature    115(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     649.2(2)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.281
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020370
Novel and Stereocontrolled Synthesis of (±)-Tetrodotoxin from myo-Inositol
Ken-ichi Sato; Shoji Akai; Naoki Sugita; Tadatsugu Ohsawa; Tomokazu Kogure; Hirotsugu Shoji; Juji Yoshimura; Journal of Organic Chemistry 70 (2005) 7496–7504; doi:10.1021/jo050342t

data_4020371
_publ_section_title
;
 Novel and Stereocontrolled Synthesis of
 (+-)-Tetrodotoxin from myo-Inositol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7496
_journal_page_last               7504
_journal_paper_doi               10.1021/jo050342t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C34 H46 N4 O8 Si '
_chemical_formula_sum            'C34 H46 N4 O8 Si'
_chemical_formula_weight         666.84
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.678(4)
_cell_length_b                   15.941(3)
_cell_length_c                   17.499(3)
_cell_measurement_temperature    301.1
_cell_volume                     3710(1)
_exptl_crystal_density_diffrn    1.194
_cod_original_sg_symbol_Hall     c_-2yc
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C34 H46 N4 O8 Si '
_cod_database_code               4020371
Design and Evaluation of Dihydroxytetrahydro-1H-pyrrolo[2,1-c]-[1,4]benzothiazines as Conformationally Restricted Transition-State Inhibitors of β-Ribosidases
Li Gao; Rawle I. Hollingsworth; Journal of Organic Chemistry 70 (2005) 9013–9016; doi:10.1021/jo050374g

data_4020372
_publ_section_title
;
 Design and Evaluation of
 Dihydroxytetrahydro-1H-pyrrolo[2,1-c]-[1,4]benzothiazines as
 Conformationally Restricted Transition-State Inhibitors
 of \b-Ribosidases
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9013
_journal_page_last               9016
_journal_paper_doi               10.1021/jo050374g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C H N S'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   6.9280
_cell_length_b                   9.9129
_cell_length_c                   12.5725
_cod_database_code               4020372
Design and Evaluation of Dihydroxytetrahydro-1H-pyrrolo[2,1-c]-[1,4]benzothiazines as Conformationally Restricted Transition-State Inhibitors of β-Ribosidases
Li Gao; Rawle I. Hollingsworth; Journal of Organic Chemistry 70 (2005) 9013–9016; doi:10.1021/jo050374g

data_4020373
_publ_section_title
;
 Design and Evaluation of
 Dihydroxytetrahydro-1H-pyrrolo[2,1-c]-[1,4]benzothiazines as
 Conformationally Restricted Transition-State Inhibitors
 of \b-Ribosidases
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9013
_journal_page_last               9016
_journal_paper_doi               10.1021/jo050374g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C H N S'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   6.9280
_cell_length_b                   9.9129
_cell_length_c                   12.5725
_cod_duplicate_entry             4020372
_cod_database_code               4020373
Exploring the Scope of the 29G12 Antibody Catalyzed 1,3-Dipolar Cycloaddition Reaction
Jonathan D. Toker; Martin R. Tremblay; Jari Yli-Kauhaluoma; Anita D. Wentworth; Bin Zhou; Paul Wentworth, Jr.; Kim D. Janda; Journal of Organic Chemistry 70 (2005) 7810–7815; doi:10.1021/jo050410b

data_4020374
_publ_section_title
;
 Exploring the Scope of the 29G12 Antibody Catalyzed
 1,3-Dipolar Cycloaddition Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7810
_journal_page_last               7815
_journal_paper_doi               10.1021/jo050410b
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H17 N3 O3'
_chemical_formula_weight         323.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.712(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6269(6)
_cell_length_b                   36.295(4)
_cell_length_c                   7.6556(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1563.4(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.374
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020374
Hassan Sheibani; Paul V. Bernhardt; Curt Wentrup; Journal of Organic Chemistry 70 (2005) 5859–5861; doi:10.1021/jo050428m

data_4020375
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5859
_journal_page_last               5861
_journal_paper_doi               10.1021/jo050428m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H19 N1 O3'
_chemical_formula_structural     'C25 H19 N O3'
_chemical_formula_sum            'C25 H19 N O3'
_chemical_formula_weight         381.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.07(2)
_cell_angle_beta                 91.51(2)
_cell_angle_gamma                106.99(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7290(10)
_cell_length_b                   10.142(3)
_cell_length_c                   10.829(2)
_cell_measurement_temperature    293(2)
_cell_volume                     943.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.343
_cod_database_code               4020375