LMucko/crystallography-open-database huggingface dataset:
SmI~2~-Mediated Reduction of γ,γ-Difluoro-α,β-enoates with Application to the Synthesis of Functionalized (Z)-Fluoroalkene-Type Dipeptide Isosteres
Akira Otaka; Junko Watanabe; Akira Yukimasa; Yoshikazu Sasaki; Hideaki Watanabe; Takayoshi Kinoshita; Shinya Oishi; Hirokazu Tamamura; Nobutaka Fujii; Journal of Organic Chemistry 69 (2004) 1634–1645; doi:10.1021/jo035709d

data_4020900
_publ_section_title
;
 SmI~2~-Mediated Reduction of \g,\g-Difluoro-\a,\b-enoates
 with Application to the Synthesis of Functionalized
 (Z)-Fluoroalkene-Type Dipeptide Isosteres
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1634
_journal_page_last               1645
_journal_paper_doi               10.1021/jo035709d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21 H30 F2 N2 O3'
_chemical_formula_weight         396.48
_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
_cell_angle_beta                 98.05(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.285(2)
_cell_length_b                   26.787(4)
_cell_length_c                   5.1250(6)
_cell_measurement_temperature    298.2
_cell_volume                     2213.6(5)
_exptl_crystal_density_diffrn    1.190
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H30 F2 N2 O3 '
_cod_database_code               4020900
SmI~2~-Mediated Reduction of γ,γ-Difluoro-α,β-enoates with Application to the Synthesis of Functionalized (Z)-Fluoroalkene-Type Dipeptide Isosteres
Akira Otaka; Junko Watanabe; Akira Yukimasa; Yoshikazu Sasaki; Hideaki Watanabe; Takayoshi Kinoshita; Shinya Oishi; Hirokazu Tamamura; Nobutaka Fujii; Journal of Organic Chemistry 69 (2004) 1634–1645; doi:10.1021/jo035709d

data_4020901
_publ_section_title
;
 SmI~2~-Mediated Reduction of \g,\g-Difluoro-\a,\b-enoates
 with Application to the Synthesis of Functionalized
 (Z)-Fluoroalkene-Type Dipeptide Isosteres
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1634
_journal_page_last               1645
_journal_paper_doi               10.1021/jo035709d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C25 H30 F2 N2 O3 '
_chemical_formula_sum            'C25 H30 F2 N2 O3'
_chemical_formula_weight         444.52
_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                90.02(3)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.02(2)
_cell_formula_units_Z            4
_cell_length_a                   20.228(3)
_cell_length_b                   24.777(6)
_cell_length_c                   5.007(2)
_cell_measurement_temperature    298.2
_cell_volume                     2509(1)
_exptl_crystal_density_diffrn    1.176
_cod_original_formula_sum        'C25 H30 F2 N2 O3 '
_cod_database_code               4020901
Rhodium-Catalyzed Asymmetric Ring Opening of Oxabicyclic Alkenes with Sulfur Nucleophiles
Paul Leong; Mark Lautens; Journal of Organic Chemistry 69 (2004) 2194–2196; doi:10.1021/jo035730e

data_4020902
_publ_section_title
;
 Rhodium-Catalyzed Asymmetric Ring Opening of
 Oxabicyclic Alkenes with Sulfur Nucleophiles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2194
_journal_page_last               2196
_journal_paper_doi               10.1021/jo035730e
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H18 O S, 0.25(H2 O)'
_chemical_formula_sum            'C18 H18.5 O1.25 S'
_chemical_formula_weight         286.89
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7908(4)
_cell_length_b                   18.7908(4)
_cell_length_c                   8.8313(3)
_cell_measurement_temperature    150(1)
_cell_volume                     3118.28(14)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.222
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_formula_sum        'C18 H18.50 O1.25 S'
_cod_database_code               4020902
Synthesis of 3-Substituted 4-Piperidinones via a One-Pot Tandem Oxidation-Cyclization-Oxidation Process: Stereodivergent Reduction to 3,4-Disubstituted Piperidines
Perdip S. Bahia; John S. Snaith; Journal of Organic Chemistry 69 (2004) 3226–3229; doi:10.1021/jo0357418

data_4020903
_publ_section_title
;
 Synthesis of 3-Substituted 4-Piperidinones via a
 One-Pot Tandem Oxidation-Cyclization-Oxidation Process:
 Stereodivergent Reduction to 3,4-Disubstituted Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3226
_journal_page_last               3229
_journal_paper_doi               10.1021/jo0357418
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H21.5 N O3.25 S'
_chemical_formula_weight         299.89
_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                 92.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0277(8)
_cell_length_b                   8.1746(6)
_cell_length_c                   32.402(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3183.3(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.251
_refine_ls_R_factor_obs          0.0701
_refine_ls_wR_factor_obs         0.1518
_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_original_formula_sum        'C15 H21.50 N O3.25 S'
_cod_database_code               4020903
Enecarbamates as Selective Substrates in Oxidations: Chiral-Auxiliary-Controlled Mode Selectivity and Diastereoselectivity in the [2+2] Cycloaddition and Ene Reaction of Singlet Oxygen and in the Epoxidation by DMD and mCPBA
Waldemar Adam; Sara G. Bosio; Nicholas J. Turro; Barbara T. Wolff; Journal of Organic Chemistry 69 (2004) 1704–1715; doi:10.1021/jo035745c

data_4020904
_publ_section_title
;
 Enecarbamates as Selective Substrates in Oxidations:
 Chiral-Auxiliary-Controlled Mode Selectivity and Diastereoselectivity
 in the [2+2] Cycloaddition and Ene Reaction of Singlet Oxygen
 and in the Epoxidation by DMD and mCPBA
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1704
_journal_page_last               1715
_journal_paper_doi               10.1021/jo035745c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H17 N O2'
_chemical_formula_weight         280.33
_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                   10.4657(5)
_cell_length_b                   10.8886(6)
_cell_length_c                   12.9242(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1472.80(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.264
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020904
Ruthenium-Catalyzed Cycloaddition between Propargylic Alcohols and Cyclic 1,3-Dicarbonyl Compounds via an Allenylidene Intermediate
Yoshiaki Nishibayashi; Masato Yoshikawa; Youichi Inada; Masanobu Hidai; Sakae Uemura; Journal of Organic Chemistry 69 (2004) 3408–3412; doi:10.1021/jo0357465

data_4020905
_publ_section_title
;
 Ruthenium-Catalyzed Cycloaddition between
 Propargylic Alcohols and Cyclic 1,3-Dicarbonyl Compounds
 via an Allenylidene Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3408
_journal_page_last               3412
_journal_paper_doi               10.1021/jo0357465
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H14 O2 '
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.27
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2640(7)
_cell_length_b                   11.829(1)
_cell_length_c                   12.102(1)
_cell_measurement_temperature    296.1
_cell_volume                     1183.0(2)
_exptl_crystal_density_diffrn    1.270
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C15 H14 O2 '
_cod_database_code               4020905
Ruthenium-Catalyzed Cycloaddition between Propargylic Alcohols and Cyclic 1,3-Dicarbonyl Compounds via an Allenylidene Intermediate
Yoshiaki Nishibayashi; Masato Yoshikawa; Youichi Inada; Masanobu Hidai; Sakae Uemura; Journal of Organic Chemistry 69 (2004) 3408–3412; doi:10.1021/jo0357465

data_4020906
_publ_section_title
;
 Ruthenium-Catalyzed Cycloaddition between
 Propargylic Alcohols and Cyclic 1,3-Dicarbonyl Compounds
 via an Allenylidene Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3408
_journal_page_last               3412
_journal_paper_doi               10.1021/jo0357465
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H10 O3 '
_chemical_formula_sum            'C13 H10 O3'
_chemical_formula_weight         214.22
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5752(2)
_cell_length_b                   17.3959(1)
_cell_length_c                   7.3023(1)
_cell_measurement_temperature    296.1
_cell_volume                     2105.55(3)
_exptl_crystal_density_diffrn    1.351
_cod_original_formula_sum        'C13 H10 O3 '
_cod_database_code               4020906
Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl PNAs as Conformationally Preorganized PNA Analogues for DNA/RNA Recognition
T. Govindaraju; Vaijayanti A. Kumar; Krishna N. Ganesh; Journal of Organic Chemistry 69 (2004) 1858–1865; doi:10.1021/jo035747x

data_4020907
_publ_section_title
;
 Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl
 PNAs as Conformationally Preorganized PNA Analogues
 for DNA/RNA Recognition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1858
_journal_page_last               1865
_journal_paper_doi               10.1021/jo035747x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C12 H23 N O5 S'
_chemical_formula_sum            'C12 H23 N O5 S'
_chemical_formula_weight         293.37
_chemical_melting_point          394.15
_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                   5.232(3)
_cell_length_b                   9.090(4)
_cell_length_c                   32.408(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1541.4(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.264
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '121 deg C' was changed to '394.15' -
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_database_code               4020907
Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl PNAs as Conformationally Preorganized PNA Analogues for DNA/RNA Recognition
T. Govindaraju; Vaijayanti A. Kumar; Krishna N. Ganesh; Journal of Organic Chemistry 69 (2004) 1858–1865; doi:10.1021/jo035747x

data_4020908
_publ_section_title
;
 Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl
 PNAs as Conformationally Preorganized PNA Analogues
 for DNA/RNA Recognition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1858
_journal_page_last               1865
_journal_paper_doi               10.1021/jo035747x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C12 H23 N O5 S'
_chemical_formula_sum            'C12 H23 N O5 S'
_chemical_formula_weight         293.37
_chemical_melting_point          394.15
_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                   5.2293(6)
_cell_length_b                   9.0539(10)
_cell_length_c                   32.279(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1528.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.275
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '121 deg C' was changed to '394.15' -
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_database_code               4020908
Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl PNAs as Conformationally Preorganized PNA Analogues for DNA/RNA Recognition
T. Govindaraju; Vaijayanti A. Kumar; Krishna N. Ganesh; Journal of Organic Chemistry 69 (2004) 1858–1865; doi:10.1021/jo035747x

data_4020909
_publ_section_title
;
 Synthesis and Evaluation of (1S,2R/1R,2S)-Aminocyclohexylglycyl
 PNAs as Conformationally Preorganized PNA Analogues
 for DNA/RNA Recognition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1858
_journal_page_last               1865
_journal_paper_doi               10.1021/jo035747x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C11 H20 N4 O2'
_chemical_formula_sum            'C11 H20 N4 O2'
_chemical_formula_weight         240.31
_chemical_melting_point          342.6(5)
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.159(6)
_cell_length_b                   12.159(6)
_cell_length_c                   19.086(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2821(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.131
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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' value '69-70 deg C' was changed to
'342.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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               4020909
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_4020910
_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 H10 N4 S'
_chemical_formula_sum            'C16 H10 N4 S'
_chemical_formula_weight         290.34
_chemical_melting_point          419.0(10)
_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                 94.877(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7763(2)
_cell_length_b                   27.0492(11)
_cell_length_c                   12.9087(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1313.80(10)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.468
_refine_diff_density_rms         0.060
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020910
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_4020911
_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 H10 N4 S'
_chemical_formula_sum            'C16 H10 N4 S'
_chemical_formula_weight         290.34
_chemical_melting_point          493.0(10)
_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                 94.123(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8113(13)
_cell_length_b                   24.552(6)
_cell_length_c                   14.056(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1311.9(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.470
_refine_diff_density_rms         0.089
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '492-494' was changed to '493.0(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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020911
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_4020912
_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 H10 N4 S'
_chemical_formula_sum            'C16 H10 N4 S'
_chemical_formula_weight         290.34
_chemical_melting_point          532.0(10)
_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                 90.206(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3213(3)
_cell_length_b                   14.3519(5)
_cell_length_c                   12.4801(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1311.33(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.471
_refine_diff_density_rms         0.042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '531-533' was changed to '532.0(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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020912