LMucko/crystallography-open-database huggingface dataset:
Photoinduced Hinge-Like Molecular Motion: Studies on Xanthene-Based Cyclic Azobenzene Dimers
S. Anitha Nagamani; Yasuo Norikane; Nobuyuki Tamaoki; Journal of Organic Chemistry 70 (2005) 9304–9313; doi:10.1021/jo0513616

data_4020611
_publ_section_title
;
 Photoinduced Hinge-Like Molecular Motion:
 Studies on Xanthene-Based Cyclic Azobenzene Dimers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9304
_journal_page_last               9313
_journal_paper_doi               10.1021/jo0513616
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H28 N4 O2'
_chemical_formula_weight         476.56
_chemical_melting_point_gt       573.15
_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                 108.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9305(8)
_cell_length_b                   11.3566(7)
_cell_length_c                   16.3281(9)
_cell_measurement_temperature    183(2)
_cell_volume                     2456.6(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.289
_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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value ' > 300deg' was changed
to '573.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020611
Photoinduced Hinge-Like Molecular Motion: Studies on Xanthene-Based Cyclic Azobenzene Dimers
S. Anitha Nagamani; Yasuo Norikane; Nobuyuki Tamaoki; Journal of Organic Chemistry 70 (2005) 9304–9313; doi:10.1021/jo0513616

data_4020612
_publ_section_title
;
 Photoinduced Hinge-Like Molecular Motion:
 Studies on Xanthene-Based Cyclic Azobenzene Dimers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9304
_journal_page_last               9313
_journal_paper_doi               10.1021/jo0513616
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H28 N4 O2'
_chemical_formula_weight         476.56
_chemical_melting_point_gt       573.15
_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                 97.245(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0277(17)
_cell_length_b                   21.343(3)
_cell_length_c                   8.9600(11)
_cell_measurement_temperature    183(2)
_cell_volume                     2471.5(5)
_diffrn_ambient_temperature      183(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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 300deg' was changed
to '573.15' - it was converted from degrees Celsius(C) to Kelvins(K).

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               4020612
N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara; Journal of Organic Chemistry 70 (2005) 8148–8153; doi:10.1021/jo051378o

data_4020613
_publ_section_title
;
 N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening
 of Oxiranes with Thioamide Dianions and Applications
 as Key Intermediates Leading to Stereochemically Defined
 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8148
_journal_page_last               8153
_journal_paper_doi               10.1021/jo051378o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H19 N O2 S '
_chemical_formula_sum            'C17 H19 N O2 S'
_chemical_formula_weight         301.40
_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
_cell_angle_beta                 98.481(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.876(3)
_cell_length_b                   15.261(5)
_cell_length_c                   12.078(4)
_cell_measurement_temperature    113.2
_cell_volume                     1618.2(10)
_exptl_crystal_density_diffrn    1.237
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H19 N O2 S '
_cod_database_code               4020613
N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara; Journal of Organic Chemistry 70 (2005) 8148–8153; doi:10.1021/jo051378o

data_4020614
_publ_section_title
;
 N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening
 of Oxiranes with Thioamide Dianions and Applications
 as Key Intermediates Leading to Stereochemically Defined
 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8148
_journal_page_last               8153
_journal_paper_doi               10.1021/jo051378o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H27 N O2 S'
_chemical_formula_weight         393.54
_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
_cell_angle_beta                 104.256(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.106(2)
_cell_length_b                   10.496(1)
_cell_length_c                   18.526(3)
_cell_measurement_temperature    193.2
_cell_volume                     2093.2(4)
_exptl_crystal_density_diffrn    1.249
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H27 N O2 S '
_cod_database_code               4020614
N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara; Journal of Organic Chemistry 70 (2005) 8148–8153; doi:10.1021/jo051378o

data_4020615
_publ_section_title
;
 N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening
 of Oxiranes with Thioamide Dianions and Applications
 as Key Intermediates Leading to Stereochemically Defined
 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8148
_journal_page_last               8153
_journal_paper_doi               10.1021/jo051378o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H21 N O S'
_chemical_formula_weight         299.43
_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
_cell_angle_beta                 95.968(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.946(9)
_cell_length_b                   9.440(4)
_cell_length_c                   20.057(10)
_cell_measurement_temperature    193.2
_cell_volume                     3379(2)
_exptl_crystal_density_diffrn    1.177
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H21 N O S '
_cod_database_code               4020615
N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara; Journal of Organic Chemistry 70 (2005) 8148–8153; doi:10.1021/jo051378o

data_4020616
_publ_section_title
;
 N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening
 of Oxiranes with Thioamide Dianions and Applications
 as Key Intermediates Leading to Stereochemically Defined
 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8148
_journal_page_last               8153
_journal_paper_doi               10.1021/jo051378o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H25 N O S '
_chemical_formula_sum            'C21 H25 N O S'
_chemical_formula_weight         339.49
_space_group_IT_number           2
_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                93.91(1)
_cell_angle_beta                 94.64(1)
_cell_angle_gamma                93.540(9)
_cell_formula_units_Z            2
_cell_length_a                   6.246(5)
_cell_length_b                   11.712(9)
_cell_length_c                   12.776(9)
_cell_measurement_temperature    296.2
_cell_volume                     927(1)
_exptl_crystal_density_diffrn    1.216
_cod_original_formula_sum        'C21 H25 N O S '
_cod_database_code               4020616
Boron-Mediated Stereoselective Syntheses of γ,γ-Disubstituted Allenamides
Christopher J. T. Hyland; Louis S. Hegedus; Journal of Organic Chemistry 70 (2005) 8628–8630; doi:10.1021/jo051385c

data_4020617
_publ_section_title
;
 Boron-Mediated Stereoselective Syntheses of
 \g,\g-Disubstituted Allenamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8628
_journal_page_last               8630
_journal_paper_doi               10.1021/jo051385c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H29 N O3 Si'
_chemical_formula_weight         455.61
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.217(3)
_cell_length_b                   54.471(5)
_cell_length_c                   6.1768(6)
_cell_measurement_temperature    173(2)
_cell_volume                     9830.2(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.231
_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               4020617
Boron-Mediated Stereoselective Syntheses of γ,γ-Disubstituted Allenamides
Christopher J. T. Hyland; Louis S. Hegedus; Journal of Organic Chemistry 70 (2005) 8628–8630; doi:10.1021/jo051385c

data_4020618
_publ_section_title
;
 Boron-Mediated Stereoselective Syntheses of
 \g,\g-Disubstituted Allenamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8628
_journal_page_last               8630
_journal_paper_doi               10.1021/jo051385c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H31 Cl2 N O3 Si'
_chemical_formula_weight         540.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.483(2)
_cell_angle_beta                 87.858(2)
_cell_angle_gamma                72.576(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9277(11)
_cell_length_b                   11.5704(12)
_cell_length_c                   13.2704(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1429.7(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.256
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4020618
Competitive Stereochemical Control Operative during Conrotatory Electrocyclization of Helically Equilibrating Diquinanyl-Substituted 1,3,5,7-Octatetraenyl Bisenolates
Leo A. Paquette; Zuosheng Liu; Charla Ramsey; Judith C. Gallucci; Journal of Organic Chemistry 70 (2005) 8154–8161; doi:10.1021/jo0513919

data_4020619
_publ_section_title
;
 Competitive Stereochemical Control Operative during
 Conrotatory Electrocyclization of Helically Equilibrating
 Diquinanyl-Substituted 1,3,5,7-Octatetraenyl Bisenolates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8154
_journal_page_last               8161
_journal_paper_doi               10.1021/jo0513919
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H34 O5'
_chemical_formula_sum            'C24 H34 O5'
_chemical_formula_weight         402.51
_chemical_name_common            'Paquette 1326a'
_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                88.090(3)
_cell_angle_beta                 86.149(4)
_cell_angle_gamma                89.771(5)
_cell_formula_units_Z            8
_cell_length_a                   12.379(1)
_cell_length_b                   12.630(1)
_cell_length_c                   29.244(4)
_cell_measurement_temperature    250(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     4559.6(8)
_diffrn_ambient_temperature      250(2)
_exptl_crystal_density_diffrn    1.173
_cod_database_code               4020619
Competitive Stereochemical Control Operative during Conrotatory Electrocyclization of Helically Equilibrating Diquinanyl-Substituted 1,3,5,7-Octatetraenyl Bisenolates
Leo A. Paquette; Zuosheng Liu; Charla Ramsey; Judith C. Gallucci; Journal of Organic Chemistry 70 (2005) 8154–8161; doi:10.1021/jo0513919

data_4020620
_publ_section_title
;
 Competitive Stereochemical Control Operative during
 Conrotatory Electrocyclization of Helically Equilibrating
 Diquinanyl-Substituted 1,3,5,7-Octatetraenyl Bisenolates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8154
_journal_page_last               8161
_journal_paper_doi               10.1021/jo0513919
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H39 N1 O7'
_chemical_formula_sum            'C31 H39 N O7'
_chemical_formula_weight         537.63
_chemical_name_common            'Paquette 1304'
_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                115.918(3)
_cell_angle_beta                 90.979(3)
_cell_angle_gamma                107.241(5)
_cell_formula_units_Z            4
_cell_length_a                   14.199(1)
_cell_length_b                   15.373(1)
_cell_length_c                   15.704(2)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2901.4(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.231
_cod_database_code               4020620
Site Selectivity Switch in Lewis Acid Catalysis. Mechanism and Kinetic Simulation of Skeletal Rearrangement of Cyclobutene-Fused Homoquinones
Ken Kokubo; Takuya Koizumi; Kenji Harada; Eiko Mochizuki; Takumi Oshima; Journal of Organic Chemistry 70 (2005) 7776–7779; doi:10.1021/jo051399i

data_4020621
_publ_section_title
;
 Site Selectivity Switch in Lewis Acid Catalysis.
 Mechanism and Kinetic Simulation of Skeletal
 Rearrangement of Cyclobutene-Fused Homoquinones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7776
_journal_page_last               7779
_journal_paper_doi               10.1021/jo051399i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_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
_cell_angle_beta                 115.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.740(4)
_cell_length_b                   13.449(10)
_cell_length_c                   14.248(4)
_cell_measurement_temperature    288.2
_cell_volume                     2209.0200
_exptl_crystal_density_diffrn    1.258
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020621
Site Selectivity Switch in Lewis Acid Catalysis. Mechanism and Kinetic Simulation of Skeletal Rearrangement of Cyclobutene-Fused Homoquinones
Ken Kokubo; Takuya Koizumi; Kenji Harada; Eiko Mochizuki; Takumi Oshima; Journal of Organic Chemistry 70 (2005) 7776–7779; doi:10.1021/jo051399i

data_4020622
_publ_section_title
;
 Site Selectivity Switch in Lewis Acid Catalysis.
 Mechanism and Kinetic Simulation of Skeletal
 Rearrangement of Cyclobutene-Fused Homoquinones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7776
_journal_page_last               7779
_journal_paper_doi               10.1021/jo051399i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.503(5)
_cell_length_b                   8.505(2)
_cell_length_c                   16.954(3)
_cell_measurement_temperature    288.2
_cell_volume                     2198.9700
_exptl_crystal_density_diffrn    1.264
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4020622
Novel Synthesis of Benzalacetone Analogues of Naphth[a]azulenes by Intramolecular Tropylium Ion-Mediated Furan Ring-Opening Reaction and X-ray Investigation of a Naphth[1,2-a]azulene Derivative
Kimiaki Yamamura; Shizuka Kawabata; Takatomo Kimura; Kazuo Eda; Masao Hashimoto; Journal of Organic Chemistry 70 (2005) 8902–8906; doi:10.1021/jo051409f

data_4020623
_publ_section_title
;
 Novel Synthesis of Benzalacetone Analogues of
 Naphth[a]azulenes by Intramolecular Tropylium Ion-Mediated
 Furan Ring-Opening Reaction and X-ray Investigation
 of a Naphth[1,2-a]azulene Derivative
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8902
_journal_page_last               8906
_journal_paper_doi               10.1021/jo051409f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C22 H16 O'
_chemical_formula_sum            'C22 H16 O'
_chemical_formula_weight         296.35
_chemical_name_common            Naphth[1,2-a]azulene
_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                 111.999(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.229(9)
_cell_length_b                   5.344(2)
_cell_length_c                   27.376(11)
_cell_measurement_temperature    297(2)
_cell_volume                     3015(2)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.306
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020623