LMucko/crystallography-open-database huggingface dataset:
Some metabolites of the marine sponges Smenospongia aurea and Smenospongia (Polyfibrospongia) echina
Djura, Peter; Stierle, Donald B.; Sullivan, Brian; Faulkner, D. John; Arnold, Edward V.; Clardy, Jon; Journal of Organic Chemistry 45 (1980) 1435–1441}; doi:10.1021/jo01296a019

data_5000248
_publ_section_title
;
 Some metabolites of the marine sponges Smenospongia aurea and Smenospongia
 (Polyfibrospongia) echina
;
_journal_issue                   8
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1435
_journal_page_last               1441}
_journal_paper_doi               10.1021/jo01296a019
_journal_volume                  45
_journal_year                    1980
_chemical_formula_sum            'C23 H31 Br O3'
_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                 100.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.545(3)
_cell_length_b                   10.639(5)
_cell_length_c                   11.994(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H31 Br1 O3'
_cod_database_code               5000248
A cembranolide diterpene farnesyl protein transferase inhibitor from the marine soft coral Lobophytum cristagalli
Coval, Stephen J.; Patton, Robert W.; Petrin, Joanne M.; James, Linda; Rothofsky, Marnie L.; Lin, Stanley L.; Patel, Mahesh; Reed, John K.; McPhail, Andrew T.; Robert Bishop, W.; Bioorganic & Medicinal Chemistry Letters 6 (1996) 909–912; doi:10.1016/0960-894X(96)00142-4

data_5000249
_publ_section_title
;
 A cembranolide diterpene farnesyl protein transferase inhibitor from the
 marine soft coral Lobophytum cristagalli
;
_journal_issue                   7
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              909
_journal_page_last               912
_journal_paper_doi               10.1016/0960-894X(96)00142-4
_journal_volume                  6
_journal_year                    1996
_chemical_formula_sum            'C22 H30 O5'
_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                   8.156(1)
_cell_length_b                   9.904(1)
_cell_length_c                   26.557(3)
_cod_database_code               5000249
Cyclomarins A‒C, New Antiinflammatory Cyclic Peptides Produced by a Marine Bacterium (Streptomyces sp.)
Renner, Matthew K.; Shen, Ya-Ching; Cheng, Xing-Chung; Jensen, Paul R.; Frankmoelle, Walter; Kauffman, Christopher A.; Fenical, William; Lobkovsky, Emil; Clardy, Jon; Journal of the American Chemical Society 121 (1999) 11273–11276; doi:10.1021/ja992482o

data_5000250
_publ_section_title
;
 Cyclomarins A--C, New Antiinflammatory Cyclic Peptides Produced
 by a Marine Bacterium (Streptomyces sp.)
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11273
_journal_page_last               11276
_journal_paper_doi               10.1021/ja992482o
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C64 H94 N8 O15'
_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                   13.456(1)
_cell_length_b                   17.884(2)
_cell_length_c                   28.965(2)
_cod_database_code               5000250
Plant Antimutagenic Agents 7. Structure and Antimutagenic Properties of Cymobarbatol and 4-Isocymbarbatol, New Cymopols from Green Alga (Cymopolia barbata)
Wall, Monroe E.; Wani, Mansukh C.; Manikumar, Govindarajan; Taylor, Harold; Hughes, Thomas J.; Gaetano, Kevan; Gerwick, William H.; McPhail, Andrew T.; McPhail, Donald R.; Journal of Natural Products 52 (1989) 1092–1099; doi:10.1021/np50065a028

data_5000251
_publ_section_title
;
 Plant Antimutagenic Agents 7. Structure and Antimutagenic Properties of
 Cymobarbatol and 4-Isocymbarbatol, New Cymopols from Green Alga
 (Cymopolia barbata)
;
_journal_issue                   5
_journal_name_full               'Journal of Natural Products'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1021/np50065a028
_journal_volume                  52
_journal_year                    1989
_chemical_formula_sum            'C16 H20 Br2 O2'
_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                   8.403(1)
_cell_length_b                   31.110(2)
_cell_length_c                   5.937(1)
_cod_database_code               5000251
Keramaphidin B, a novel pentacyclic alkaloid from a marine sponge Amphimedon sp.: A plausible biogenetic precursor of manzamine alkaloids
Kobayashi, Jun'ichi; Tsuda, Masashi; Kawasaki, Naoko; Matsumoto, Keita; Adachi, Takashi; Tetrahedron Letters 35 (1994) 4383–4386; doi:10.1016/S0040-4039(00)73362-4

data_5000252
_publ_section_title
;
 Keramaphidin B, a novel pentacyclic alkaloid from a marine sponge
 Amphimedon sp.: A plausible biogenetic precursor of manzamine alkaloids
;
_journal_issue                   25
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              4383
_journal_page_last               4386
_journal_paper_doi               10.1016/S0040-4039(00)73362-4
_journal_volume                  35
_journal_year                    1994
_chemical_formula_moiety         'C26 H40 N2'
_chemical_formula_sum            'C26 H40 N2'
_chemical_melting_point          404.15
_chemical_name_systematic        'Keramaphidin B'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.168(4)
_cell_length_b                   21.497(5)
_cell_length_c                   12.631(4)
_cell_volume                     4390.075
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.15
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.052
_cod_database_code               5000252
Prianosin A, a novel antileukemic alkaloid from the okinawan marine sponge Prianos melanos
Kobayashi, Jun'ichi; Cheng, Jie-fei; Ishibashi, Masami; Nakamura, Hideshi; Ohizumi, Yasushi; Hirata, Yoshimasa; Sasaki, Takuma; Lu, Helen; Clardy, Jon; Tetrahedron Letters 28 (1987) 4939–4942; doi:10.1016/S0040-4039(00)96664-4

data_5000253
_publ_section_title
;
 Prianosin A, a novel antileukemic alkaloid from the okinawan
 marine sponge Prianos melanos
;
_journal_issue                   42
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              4939
_journal_page_last               4942
_journal_paper_doi               10.1016/S0040-4039(00)96664-4
_journal_volume                  28
_journal_year                    1987
_chemical_formula_sum            'C18 H14 Br N3 O2 S'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.112(1)
_cell_length_b                   14.404(2)
_cell_length_c                   20.621(4)
_cod_original_formula_sum        'C18 H14 Br1 N3 O2 S1'
_cod_database_code               5000253
Crystal and molecular structure of the one to one complex of rotenone and carbon tetrachloride
Arora, Satish K.; Bates, Robert B.; Grady, Raymond A.; Delfel, Norman E.; Journal of the American Chemical Society 97 (1975) 5752–5755; doi:10.1021/ja00853a020

data_5000254
_publ_section_title
;
 Crystal and molecular structure of the one to one complex of rotenone
 and carbon tetrachloride
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5752
_journal_page_last               5755
_journal_paper_doi               10.1021/ja00853a020
_journal_volume                  97
_journal_year                    1975
_chemical_formula_sum            'C24 H22 Cl4 O6'
_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                   21.137(7)
_cell_length_b                   12.861(5)
_cell_length_c                   9.516(3)
_cod_database_code               5000254
Structure of a crystalline derivative of saxitoxin. Structure of saxitoxin
Bordner, Jon; Thiessen, William E.; Bates, Hans A.; Rapoport, Henry; Journal of the American Chemical Society 97 (1975) 6008–6012; doi:10.1021/ja00854a009

data_5000255
_publ_section_title
;
 Structure of a crystalline derivative of saxitoxin. Structure of saxitoxin
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6008
_journal_page_last               6012
_journal_paper_doi               10.1021/ja00854a009
_journal_volume                  97
_journal_year                    1975
_chemical_formula_sum            'C12 H25 Cl2 N7 O5'
_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                   9.213(2)
_cell_length_b                   11.837(3)
_cell_length_c                   18.573(7)
_cod_database_code               5000255
Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge Cacospongia mollior
Puliti, R.; Mattia, C. A.; Mazzarella, L.; Acta Crystallographica Section C 51 (1995) 1703–1707; doi:10.1107/S0108270195002034

data_5000256
_publ_section_title
;
 Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge
 Cacospongia mollior
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1707
_journal_paper_doi               10.1107/S0108270195002034
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C27 H40 O4'
_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            8
_cell_length_a                   12.139(3)
_cell_length_b                   14.635(3)
_cell_length_c                   27.951(7)
_cod_duplicate_entry             2003829
_cod_database_code               5000256
The Crystal and Molecular Structure of Tetrodotoxin Hydrobromide
Furusaki, Akio; Tomiie, Yujiro; Nitta, Isamu; Bulletin of the Chemical Society of Japan 43 (1970) 3332–3341; doi:10.1246/bcsj.43.3332

data_5000257
_publ_section_title
;
 The Crystal and Molecular Structure of Tetrodotoxin Hydrobromide
;
_journal_issue                   11
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              3332
_journal_page_last               3341
_journal_paper_doi               10.1246/bcsj.43.3332
_journal_volume                  43
_journal_year                    1970
_chemical_formula_sum            'C11 H18 Br N3 O8'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                106.85(25)
_cell_angle_beta                 88.02(25)
_cell_angle_gamma                96.38(25)
_cell_formula_units_Z            2
_cell_length_a                   8.79(4)
_cell_length_b                   9.02(4)
_cell_length_c                   9.51(4)
_cod_original_formula_sum        'C11 H18 Br1 N3 O8'
_cod_database_code               5000257
Pinnatazane, a bridged cyclic ether sesquiterpene from Laurencia pinnatifida
Atta-Ur-Rahman; Ahmad, Viqar Uddin; Bano, Shaheen; Abbas, S. A.; Alvi, K. A.; Ali, M. Shaiq; Lu, Helens M.; Clardy, Jon; Phytochemistry 27 (1988) 3879–3880; doi:10.1016/0031-9422(88)83036-X

data_5000258
_publ_section_title
;
 Pinnatazane, a bridged cyclic ether sesquiterpene from Laurencia pinnatifida
;
_journal_issue                   12
_journal_name_full               Phytochemistry
_journal_page_first              3879
_journal_page_last               3880
_journal_paper_doi               10.1016/0031-9422(88)83036-X
_journal_volume                  27
_journal_year                    1988
_chemical_formula_sum            'C15 H22 Br Cl O2'
_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                   10.147(2)
_cell_length_b                   11.938(2)
_cell_length_c                   12.531(14)
_cod_original_formula_sum        'C15 H22 Br1 Cl1 O2'
_cod_database_code               5000258
Absolute Stereochemistry of Amphidinolides G and H
Kobayashi, Jun'ichi; Shimbo, Kazutaka; Sato, Masaaki; Shiro, Motoo; Tsuda, Masashi; Organic Letters 2 (2000) 2805–2807; doi:10.1021/ol006223b

data_5000259
_publ_section_title
;
 Absolute Stereochemistry of Amphidinolides G and H
;
_journal_issue                   18
_journal_name_full               'Organic Letters'
_journal_page_first              2805
_journal_page_last               2807
_journal_paper_doi               10.1021/ol006223b
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C44 H62 O8'
_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                   11.766(1)
_cell_length_b                   31.797(2)
_cell_length_c                   11.233(1)
_cod_database_code               5000259
Structure of anguibactin, a unique plasmid-related bacterial siderophore from the fish pathogen Vibrio anguillarum
Jalal, M. A. F.; Hossain, M. B.; Van der Helm, Dick; Sanders-Loehr, J.; Actis, L. A.; Crosa, J. H.; Journal of the American Chemical Society 111 (1989) 292–296; doi:10.1021/ja00183a044

data_5000260
_publ_section_title
;
 Structure of anguibactin, a unique plasmid-related bacterial siderophore
 from the fish pathogen Vibrio anguillarum
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              292
_journal_page_last               296
_journal_paper_doi               10.1021/ja00183a044
_journal_volume                  111
_journal_year                    1989
_chemical_formula_sum            'C15 H14 N4 O3 S'
_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
_cell_angle_beta                 95.72(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.71(5)
_cell_length_b                   8.052(6)
_cell_length_c                   15.879(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H14 N4 O3 S1'
_cod_database_code               5000260
Lankalapuol a and b: two cis-eudesmanes from the sea hare aplysia dactylomela
Baker, Bill; Ratnapala, Lal; Mahindaratne, M. P. D; de Silva, E. Dilip; Tillekeratne, L. M. V.; Jeong, Jeong Hwa; Scheuer, Paul J.; Seff, Karl; Tetrahedron 44 (1988) 4695–4701; doi:10.1016/S0040-4020(01)86172-X

data_5000261
_publ_section_title
;
 Lankalapuol a and b: two cis-eudesmanes from the sea hare aplysia dactylomela
;
_journal_issue                   15
_journal_name_full               Tetrahedron
_journal_page_first              4695
_journal_page_last               4701
_journal_paper_doi               10.1016/S0040-4020(01)86172-X
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C17 H27 Br O2'
_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                 117.81(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.275(5)
_cell_length_b                   9.5861(29)
_cell_length_c                   20.446(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H27 Br1 O2'
_cod_database_code               5000261
The three-dimensional structure of neohalicholactone, an unusual fatty acid metabolite from the marine sponge halichondria okadai kadota
Kigoshi, Hideo; Niwa, Haruki; Yamada, Kiyoyuki; Stout, Thomas J.; Clardy, Jon; Tetrahedron Letters 32 (1991) 2427–2428; doi:10.1016/S0040-4039(00)74344-9

data_5000262
_publ_section_title
;
 The three-dimensional structure of neohalicholactone, an unusual fatty
 acid metabolite from the marine sponge halichondria okadai kadota
;
_journal_issue                   22
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              2427
_journal_page_last               2428
_journal_paper_doi               10.1016/S0040-4039(00)74344-9
_journal_volume                  32
_journal_year                    1991
_chemical_formula_sum            'C20 H30 O4'
_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                 106.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.993(2)
_cell_length_b                   6.283(2)
_cell_length_c                   13.558(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000262
Kalihinene and isokalihinol B, cytotoxic diterpene isonitriles from the marine sponge Acanthella klethra
Fusetani, N.; Yasumuro, K.; Kawai, H.; Natori, T.; Brinen, L.; Clardy, J.; Tetrahedron Letters 31 (1990) 3599–3602; doi:10.1016/S0040-4039(00)94453-8

data_5000263
_publ_section_title
;
 Kalihinene and isokalihinol B, cytotoxic diterpene isonitriles from
 the marine sponge Acanthella klethra
;
_journal_issue                   25
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              3599
_journal_page_last               3602
_journal_paper_doi               10.1016/S0040-4039(00)94453-8
_journal_volume                  31
_journal_year                    1990
_chemical_formula_sum            'C22 H32 N2 O'
_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                   12.345(3)
_cell_length_b                   12.738
_cell_length_c                   13.315(5)
_cod_original_formula_sum        'C22 H32 N2 O1'
_cod_database_code               5000263
New anti-inflammatory pseudopterosins from the marine octocoral Pseudopterogorgia elisabethae
Roussis, Vassilios; Wu, Zhongde; Fenical, William; Strobel, Scott A.; Van Duyne, Gregory D.; Clardy, Jon; Journal of Organic Chemistry 55 (1990) 4916–4922; doi:10.1021/jo00303a030

data_5000264
_publ_section_title
;
 New anti-inflammatory pseudopterosins from the marine octocoral
 Pseudopterogorgia elisabethae
;
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4916
_journal_page_last               4922
_journal_paper_doi               10.1021/jo00303a030
_journal_volume                  55
_journal_year                    1990
_chemical_formula_sum            'C25 H40 O8'
_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                 107.6(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.816(3)
_cell_length_b                   10.294(4)
_cell_length_c                   21.255(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000264
Neamphine, a sulfur containing aromatic heterocycle isolated from the marine sponge neamphius huxleyi
de Silva, E. Dilip; Racok, Julie S.; Andersen, Raymond J.; Allen, Theresa M.; Brinen, Linda S.; Clardy, Jon; Tetrahedron Letters 32 (1991) 2707–2710; doi:10.1016/0040-4039(91)85064-C

data_5000265
_publ_section_title
;
 Neamphine, a sulfur containing aromatic heterocycle isolated from
 the marine sponge neamphius huxleyi
;
_journal_issue                   24
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              2707
_journal_page_last               2710
_journal_paper_doi               10.1016/0040-4039(91)85064-C
_journal_volume                  32
_journal_year                    1991
_chemical_formula_sum            'C6 H5 N3 O S'
_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                 97.09(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.837(5)
_cell_length_b                   3.880(3)
_cell_length_c                   11.518(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H5 N3 O1 S1'
_cod_database_code               5000265