LMucko/crystallography-open-database huggingface dataset:
Silvia Díez-González; Harneet Kaur; Fabiano Kauer Zinn; Edwin D. Stevens; Steven P. Nolan; Journal of Organic Chemistry 70 (2005) 4784–4796; doi:10.1021/jo050397v

data_4020312
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4784
_journal_page_last               4796
_journal_paper_doi               10.1021/jo050397v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C56 H124 Cl4 Cu4 O2 P4'
_chemical_formula_weight         1349.40
_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                 116.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5521(17)
_cell_length_b                   12.9864(9)
_cell_length_c                   25.1635(18)
_cell_measurement_temperature    150(2)
_cell_volume                     6901.6(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.299
_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        'C48 H108 Cl4 Cu4 P4 . 2(C4 H8 O)'
_cod_database_code               4020312
Silvia Díez-González; Harneet Kaur; Fabiano Kauer Zinn; Edwin D. Stevens; Steven P. Nolan; Journal of Organic Chemistry 70 (2005) 4784–4796; doi:10.1021/jo050397v

data_4020313
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4784
_journal_page_last               4796
_journal_paper_doi               10.1021/jo050397v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H26 Cl Cu N2'
_chemical_formula_weight         405.43
_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                   8.7840(7)
_cell_length_b                   15.4247(12)
_cell_length_c                   30.289(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4103.9(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.312
_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               4020313
Sergiu Coseri; G. David Mendenhall; K. U. Ingold; Journal of Organic Chemistry 70 (2005) 4629–4636; doi:10.1021/jo0504060

data_4020314
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4629
_journal_page_last               4636
_journal_paper_doi               10.1021/jo0504060
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H22 N2 O6'
_chemical_formula_weight         434.44
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7023(4)
_cell_length_b                   5.7153(2)
_cell_length_c                   17.0466(6)
_cell_measurement_temperature    125(2)
_cell_volume                     1016.04(6)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.420
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4020314
Sergiu Coseri; G. David Mendenhall; K. U. Ingold; Journal of Organic Chemistry 70 (2005) 4629–4636; doi:10.1021/jo0504060

data_4020315
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4629
_journal_page_last               4636
_journal_paper_doi               10.1021/jo0504060
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C16 H17 N O3'
_chemical_formula_weight         271.31
_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                 106.422(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6673(13)
_cell_length_b                   8.1210(8)
_cell_length_c                   14.0349(14)
_cell_measurement_temperature    125(2)
_cell_volume                     1384.9(2)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.301
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020315
Xiaochuan Chen; Jinchun Chen; Michael De Paolis; Jieping Zhu; Journal of Organic Chemistry 70 (2005) 4397–4408; doi:10.1021/jo050408k

data_4020316
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4397
_journal_page_last               4408
_journal_paper_doi               10.1021/jo050408k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H23 N O7'
_chemical_formula_structural     'C18 H23 N O7'
_chemical_formula_sum            'C18 H23 N O7'
_chemical_formula_weight         365.37
_chemical_name_common            Paol02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.513(6)
_cell_length_b                   12.528(14)
_cell_length_c                   26.192(23)
_cell_measurement_temperature    293(2)
_cell_volume                     1809.0(32)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.342
_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               4020316
Wan-Guo Wei; Zhu-Jun Yao; Journal of Organic Chemistry 70 (2005) 4585–4590; doi:10.1021/jo050414g

data_4020317
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4585
_journal_page_last               4590
_journal_paper_doi               10.1021/jo050414g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H31 Br Cl N O9'
_chemical_formula_weight         640.90
_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                 90.371(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8881(13)
_cell_length_b                   9.5511(8)
_cell_length_c                   19.7281(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2993.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.422
_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               4020317
Congyang Wang; Jiang Lu; Guoliang Mao; Zhenfeng Xi; Journal of Organic Chemistry 70 (2005) 5150–5156; doi:10.1021/jo050433q

data_4020318
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5150
_journal_page_last               5156
_journal_paper_doi               10.1021/jo050433q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H25 Cl2 N O'
_chemical_formula_weight         354.30
_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                 97.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2669(19)
_cell_length_b                   11.841(2)
_cell_length_c                   18.233(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1982.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.187
_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               4020318
Gisele A. Nishiguchi; Daniel Little; Journal of Organic Chemistry 70 (2005) 5249–5256; doi:10.1021/jo050465d

data_4020319
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5249
_journal_page_last               5256
_journal_paper_doi               10.1021/jo050465d
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C25 H39 Br O5'
_chemical_formula_weight         499.47
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                100.1530(10)
_cell_angle_beta                 97.7520(10)
_cell_angle_gamma                106.1940(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4851(6)
_cell_length_b                   9.8871(9)
_cell_length_c                   10.5663(10)
_cell_measurement_temperature    293(2)
_cell_volume                     628.17(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_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               4020319
Manuela Schweiger; Takuya Yamamoto; Peter J. Stang; Dieter Bläser; Roland Boese; Journal of Organic Chemistry 70 (2005) 4861–4864; doi:10.1021/jo050469i

data_4020320
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4861
_journal_page_last               4864
_journal_paper_doi               10.1021/jo050469i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
' C144 H168 Pt6 P12 N12, 4(C S F3 O3), 6(C4 H22 B18 Co), 2(O H), 4(H2 O)'
_chemical_formula_sum            'C172 H310 B108 Co6 F12 N12 O18 P12 Pt6 S4'
_chemical_formula_weight         6253.80
_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                 109.04(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.53(4)
_cell_length_b                   33.50(4)
_cell_length_c                   54.22(5)
_cell_measurement_temperature    283(2)
_cell_volume                     78188(124)
_diffrn_ambient_temperature      283(2)
_exptl_crystal_density_diffrn    1.063
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
' C144 H168 Pt6 P12 N12, 4(C S F3 O3), 6(C4 H22 B18 Co), 2(O H), 4(H2 O)'
_cod_database_code               4020320
Manuela Schweiger; Takuya Yamamoto; Peter J. Stang; Dieter Bläser; Roland Boese; Journal of Organic Chemistry 70 (2005) 4861–4864; doi:10.1021/jo050469i

data_4020321
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4861
_journal_page_last               4864
_journal_paper_doi               10.1021/jo050469i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
'C144 H192 Pt6 P12 N12, 2[C S F3 O3], 4[C4 H22 B18 Co], 6[O H], H2 O'
_chemical_formula_sum            'C162 H288 B72 Co4 F6 N12 O13 P12 Pt6 S2'
_chemical_formula_weight         5271.85
_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                 101.585(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.979(4)
_cell_length_b                   43.908(6)
_cell_length_c                   31.316(5)
_cell_measurement_temperature    278(2)
_cell_volume                     37688(9)
_diffrn_ambient_temperature      278(2)
_exptl_crystal_density_diffrn    0.929
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C144 H192 Pt6 P12 N12, 2[C S F3 O3], 4[C4 H22 B18 Co], 6[O H], H2 O'
_cod_database_code               4020321
María Victoria Roux; Juan Z. Dávalos; Pilar Jiménez; Rafael Notario; Obis Castaño; James S. Chickos; William Hanshaw; Hui Zhao; Nigam Rath; Joel F. Liebman; Behzad S. Farivar; A. Bashir-Hashemi; Journal of Organic Chemistry 70 (2005) 5461–5470; doi:10.1021/jo050471+

data_4020322
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5461
_journal_page_last               5470
_journal_paper_doi               10.1021/jo050471+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H8 O4'
_chemical_formula_weight         192.16
_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                 124.064(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9211(6)
_cell_length_b                   8.4060(4)
_cell_length_c                   9.7895(5)
_cell_measurement_temperature    150(2)
_cell_volume                     812.67(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_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:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020322
María Victoria Roux; Juan Z. Dávalos; Pilar Jiménez; Rafael Notario; Obis Castaño; James S. Chickos; William Hanshaw; Hui Zhao; Nigam Rath; Joel F. Liebman; Behzad S. Farivar; A. Bashir-Hashemi; Journal of Organic Chemistry 70 (2005) 5461–5470; doi:10.1021/jo050471+

data_4020323
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5461
_journal_page_last               5470
_journal_paper_doi               10.1021/jo050471+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H12 O4'
_chemical_formula_weight         220.22
_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                90.00
_cell_angle_beta                 104.850(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1273(13)
_cell_length_b                   9.0809(7)
_cell_length_c                   6.9370(5)
_cell_measurement_temperature    143(2)
_cell_volume                     1042.88(14)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.403
_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 c'
_cod_database_code               4020323
Fabian Mohr; Seth A. Binfield; James C. Fettinger; Andrei N. Vedernikov; Journal of Organic Chemistry 70 (2005) 4833–4839; doi:10.1021/jo050485f

data_4020324
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4833
_journal_page_last               4839
_journal_paper_doi               10.1021/jo050485f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H20 Cl6 Cu2 N4'
_chemical_formula_weight         692.21
_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                 105.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6293(15)
_cell_length_b                   13.7395(18)
_cell_length_c                   16.846(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2593.6(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      0
_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               4020324
Fabian Mohr; Seth A. Binfield; James C. Fettinger; Andrei N. Vedernikov; Journal of Organic Chemistry 70 (2005) 4833–4839; doi:10.1021/jo050485f

data_4020325
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4833
_journal_page_last               4839
_journal_paper_doi               10.1021/jo050485f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C11 H9 Cl3 Cu N2'
_chemical_formula_weight         339.09
_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                 99.683(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.008(16)
_cell_length_b                   8.111(7)
_cell_length_c                   15.895(13)
_cell_measurement_temperature    173(2)
_cell_volume                     2670(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      0
_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_database_code               4020325
Albert Padwa; John D. Ginn; Journal of Organic Chemistry 70 (2005) 5197–5206; doi:10.1021/jo050515e

data_4020326
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5197
_journal_page_last               5206
_journal_paper_doi               10.1021/jo050515e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C15 H23 N O4'
_chemical_formula_weight         281.34
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.1922(7)
_cell_length_b                   9.1922(7)
_cell_length_c                   29.597(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2165.8(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.294
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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               4020326
Takanori Suzuki; Koji Ichioka; Hiroki Higuchi; Hidetoshi Kawai; Kenshu Fujiwara; Masakazu Ohkita; Takashi Tsuji; Yasutake Takahashi; Journal of Organic Chemistry 70 (2005) 5592–5598; doi:10.1021/jo0505324

data_4020327
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5592
_journal_page_last               5598
_journal_paper_doi               10.1021/jo0505324
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H17 N5 O'
_chemical_formula_weight         451.49
_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                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.346(2)
_cell_length_b                   9.489(2)
_cell_length_c                   36.686(7)
_cell_measurement_temperature    123.2
_cell_volume                     4645(1)
_exptl_crystal_density_diffrn    1.291
_cod_database_code               4020327