LMucko/crystallography-open-database huggingface dataset:
Synthesis and Characterization of Novel Dipyridylbenzothiadiazole and Bisbenzothiadiazole Derivatives
Md. Akhtaruzzaman; Masaaki Tomura; Jun-ichi Nishida; Yoshiro Yamashita; Journal of Organic Chemistry 69 (2004) 2953–2958; doi:10.1021/jo035800h

data_4020913
_publ_section_title
;
 Synthesis and Characterization of Novel Dipyridylbenzothiadiazole
 and Bisbenzothiadiazole Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2953
_journal_page_last               2958
_journal_paper_doi               10.1021/jo035800h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C18 H16 N4 S, 2(C F3 O3 S), O'
_chemical_formula_sum            'C20 H16 F6 N4 O7 S3'
_chemical_formula_weight         634.55
_chemical_melting_point          419.0(10)
_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                67.544(17)
_cell_angle_beta                 77.59(2)
_cell_angle_gamma                67.938(18)
_cell_formula_units_Z            2
_cell_length_a                   8.7475(13)
_cell_length_b                   11.3927(15)
_cell_length_c                   14.991(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1275.2(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.653
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '418-420' was changed to '419.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020913
Synthesis and Characterization of Novel Dipyridylbenzothiadiazole and Bisbenzothiadiazole Derivatives
Md. Akhtaruzzaman; Masaaki Tomura; Jun-ichi Nishida; Yoshiro Yamashita; Journal of Organic Chemistry 69 (2004) 2953–2958; doi:10.1021/jo035800h

data_4020914
_publ_section_title
;
 Synthesis and Characterization of Novel Dipyridylbenzothiadiazole
 and Bisbenzothiadiazole Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2953
_journal_page_last               2958
_journal_paper_doi               10.1021/jo035800h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H24 N4 S, Br2, O3'
_chemical_formula_sum            'C30 H24 Br2 N4 O3 S'
_chemical_formula_weight         680.41
_chemical_melting_point          455.5(5)
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3292(18)
_cell_length_b                   15.1543(10)
_cell_length_c                   8.8149(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2982.8(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.515
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '455-456' was changed to '455.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020914
Synthesis and Characterization of Novel Dipyridylbenzothiadiazole and Bisbenzothiadiazole Derivatives
Md. Akhtaruzzaman; Masaaki Tomura; Jun-ichi Nishida; Yoshiro Yamashita; Journal of Organic Chemistry 69 (2004) 2953–2958; doi:10.1021/jo035800h

data_4020915
_publ_section_title
;
 Synthesis and Characterization of Novel Dipyridylbenzothiadiazole
 and Bisbenzothiadiazole Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2953
_journal_page_last               2958
_journal_paper_doi               10.1021/jo035800h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H12 N4 S, C6 Cl2 O4, 3(H2 O)'
_chemical_formula_sum            'C22 H18 Cl2 N4 O7 S'
_chemical_formula_weight         553.36
_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                 113.937(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.386(10)
_cell_length_b                   6.908(3)
_cell_length_c                   20.683(12)
_cell_measurement_temperature    296(2)
_cell_volume                     2270(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.619
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020915
Synthesis and Characterization of Novel Dipyridylbenzothiadiazole and Bisbenzothiadiazole Derivatives
Md. Akhtaruzzaman; Masaaki Tomura; Jun-ichi Nishida; Yoshiro Yamashita; Journal of Organic Chemistry 69 (2004) 2953–2958; doi:10.1021/jo035800h

data_4020916
_publ_section_title
;
 Synthesis and Characterization of Novel Dipyridylbenzothiadiazole
 and Bisbenzothiadiazole Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2953
_journal_page_last               2958
_journal_paper_doi               10.1021/jo035800h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         '2(C16 H10 N4 S), C3 H3 N3 O3'
_chemical_formula_sum            'C35 H23 N11 O3 S2'
_chemical_formula_weight         709.76
_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                 96.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.374(12)
_cell_length_b                   7.055(3)
_cell_length_c                   21.396(10)
_cell_measurement_temperature    296(2)
_cell_volume                     3056(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.543
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020916
Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
Iwona Kudyba; Jerzy Raczko; Janusz Jurczak; Journal of Organic Chemistry 69 (2004) 2844–2850; doi:10.1021/jo0358269

data_4020917
_publ_section_title
;
 Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain
 and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2844
_journal_page_last               2850
_journal_paper_doi               10.1021/jo0358269
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H33 N O5'
_chemical_formula_weight         439.53
_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                 94.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5610(19)
_cell_length_b                   11.203(2)
_cell_length_c                   11.353(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1212.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.204
_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               4020917
Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
Iwona Kudyba; Jerzy Raczko; Janusz Jurczak; Journal of Organic Chemistry 69 (2004) 2844–2850; doi:10.1021/jo0358269

data_4020918
_publ_section_title
;
 Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain
 and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2844
_journal_page_last               2850
_journal_paper_doi               10.1021/jo0358269
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H24 N2 O6 S'
_chemical_formula_weight         408.46
_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                   7.4090(10)
_cell_length_b                   14.055(3)
_cell_length_c                   19.276(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2007.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.352
_refine_ls_R_factor_obs          0.0485
_refine_ls_wR_factor_obs         0.1105
_cod_database_code               4020918
Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
Iwona Kudyba; Jerzy Raczko; Janusz Jurczak; Journal of Organic Chemistry 69 (2004) 2844–2850; doi:10.1021/jo0358269

data_4020919
_publ_section_title
;
 Asymmetric Nitroaldol Reaction. Synthesis of Taxotere Side Chain
 and (-)-Bestatin Using (1R)-8-Phenylmenthyl Glyoxylate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2844
_journal_page_last               2850
_journal_paper_doi               10.1021/jo0358269
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H31 N O5'
_chemical_formula_weight         425.51
_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                   10.363(2)
_cell_length_b                   14.057(3)
_cell_length_c                   15.488(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2256.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.253
_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               4020919
Enantioselective Photochemical Synthesis of a Simple Alkene via the Solid State Ionic Chiral Auxiliary Approach
Shuang Chen; Brian O. Patrick; John R. Scheffer; Journal of Organic Chemistry 69 (2004) 2711–2718; doi:10.1021/jo0358271

data_4020920
_publ_section_title
;
 Enantioselective Photochemical Synthesis of a Simple Alkene
 via the Solid State Ionic Chiral Auxiliary Approach
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2711
_journal_page_last               2718
_journal_paper_doi               10.1021/jo0358271
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 O3 '
_chemical_formula_sum            'C19 H24 O3'
_chemical_formula_weight         300.40
_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                86.776(9)
_cell_angle_beta                 79.404(8)
_cell_angle_gamma                78.122(8)
_cell_formula_units_Z            2
_cell_length_a                   5.5024(2)
_cell_length_b                   12.1266(6)
_cell_length_c                   12.4407(6)
_cell_measurement_temperature    173.2
_cell_volume                     798.34(7)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.250
_cod_original_formula_sum        'C19 H24 O3 '
_cod_database_code               4020920
Enantioselective Photochemical Synthesis of a Simple Alkene via the Solid State Ionic Chiral Auxiliary Approach
Shuang Chen; Brian O. Patrick; John R. Scheffer; Journal of Organic Chemistry 69 (2004) 2711–2718; doi:10.1021/jo0358271

data_4020921
_publ_section_title
;
 Enantioselective Photochemical Synthesis of a Simple Alkene
 via the Solid State Ionic Chiral Auxiliary Approach
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2711
_journal_page_last               2718
_journal_paper_doi               10.1021/jo0358271
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H33 N O3'
_chemical_formula_weight         407.53
_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                 95.137(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8002(17)
_cell_length_b                   6.3523(7)
_cell_length_c                   13.4469(18)
_cell_measurement_temperature    295(2)
_cell_volume                     1174.1(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.153
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020921
Enantioselective Photochemical Synthesis of a Simple Alkene via the Solid State Ionic Chiral Auxiliary Approach
Shuang Chen; Brian O. Patrick; John R. Scheffer; Journal of Organic Chemistry 69 (2004) 2711–2718; doi:10.1021/jo0358271

data_4020922
_publ_section_title
;
 Enantioselective Photochemical Synthesis of a Simple Alkene
 via the Solid State Ionic Chiral Auxiliary Approach
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2711
_journal_page_last               2718
_journal_paper_doi               10.1021/jo0358271
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H39 N O3'
_chemical_formula_weight         413.58
_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                 100.931(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1235(16)
_cell_length_b                   6.1476(5)
_cell_length_c                   14.9542(19)
_cell_measurement_temperature    173(2)
_cell_volume                     1184.6(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.160
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020922
Fused-Ring Thiadiazines: Preparation and Crystallographic Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-, Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young, Jr.; Journal of Organic Chemistry 69 (2004) 2551–2561; doi:10.1021/jo035835h

data_4020923
_publ_section_title
;
 Fused-Ring Thiadiazines: Preparation and Crystallographic
 Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-,
 Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2551
_journal_page_last               2561
_journal_paper_doi               10.1021/jo035835h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H10 N2 S'
_chemical_formula_sum            'C13 H10 N2 S'
_chemical_formula_weight         226.29
_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                 100.866(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.932(3)
_cell_length_b                   15.657(6)
_cell_length_c                   10.350(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1103.2(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.362
_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               4020923
Fused-Ring Thiadiazines: Preparation and Crystallographic Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-, Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young, Jr.; Journal of Organic Chemistry 69 (2004) 2551–2561; doi:10.1021/jo035835h

data_4020924
_publ_section_title
;
 Fused-Ring Thiadiazines: Preparation and Crystallographic
 Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-,
 Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2551
_journal_page_last               2561
_journal_paper_doi               10.1021/jo035835h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C11 H8 N4 S'
_chemical_formula_sum            'C11 H8 N4 S'
_chemical_formula_weight         228.27
_chemical_name_common            03141b
_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                80.261(3)
_cell_angle_beta                 81.795(3)
_cell_angle_gamma                85.807(3)
_cell_formula_units_Z            8
_cell_length_a                   8.4404(14)
_cell_length_b                   12.304(2)
_cell_length_c                   20.759(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2100.5(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.444
_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               4020924
Fused-Ring Thiadiazines: Preparation and Crystallographic Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-, Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young, Jr.; Journal of Organic Chemistry 69 (2004) 2551–2561; doi:10.1021/jo035835h

data_4020925
_publ_section_title
;
 Fused-Ring Thiadiazines: Preparation and Crystallographic
 Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-,
 Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2551
_journal_page_last               2561
_journal_paper_doi               10.1021/jo035835h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H6 F4 N2 S'
_chemical_formula_sum            'C13 H6 F4 N2 S'
_chemical_formula_weight         298.26
_chemical_name_common            03140a
_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                 102.298(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.189(5)
_cell_length_b                   6.783(3)
_cell_length_c                   24.549(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2308.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.716
_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               4020925
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020926
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C9 H12 O S2'
_chemical_formula_weight         200.31
_chemical_name_common            4
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5789(2)
_cell_length_b                   5.16850(10)
_cell_length_c                   36.6393(7)
_cell_measurement_temperature    200(2)
_cell_volume                     2003.33(7)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.328
_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               4020926