LMucko/crystallography-open-database huggingface dataset:
Studies on structure and conformation of marine polychlorinated diketopiperazines
Su, Jing-Yu; Zhong, Yong-Li; Zeng, Long-Mei; Lu, Yang; Tian, Zhi-Yue; Zheng, Qi-Tai; Acta Chimica Sinica 53 (1995) 90–93; doi:

data_5000266
_publ_section_title
;
 Studies on structure and conformation of marine polychlorinated
 diketopiperazines
;
_journal_issue                   1
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              90
_journal_page_last               93
_journal_volume                  53
_journal_year                    1995
_chemical_formula_sum            'C14 H16 Cl6 N2 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                   6.972(1)
_cell_length_b                   13.115(3)
_cell_length_c                   21.258(3)
_cod_database_code               5000266
Structure and stereochemistry of (24R)-27-nor-5α-cholestane-3β,4β,5,6α,7β,8,14,15α,24-nonaol: a highly hydroxylated marine steroid from the starfish Archaster typicus
Mattia, C. A.; Mazzarella, L.; Puliti, R.; Riccio, R.; Minale, L.; Acta Crystallographica Section C 44 (1988) 2170–2173; doi:10.1107/S0108270188008868

data_5000267
_publ_section_title
;
 Structure and stereochemistry of
 (24R)-27-nor-5\a-cholestane-3\b,4\b,5,6\a,7\b,8,14,15\a,24-nonaol:
 a highly hydroxylated marine steroid from the starfish Archaster typicus
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2170
_journal_page_last               2173
_journal_paper_doi               10.1107/S0108270188008868
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C26 H46 O9'
_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                   5.834(2)
_cell_length_b                   20.035(2)
_cell_length_c                   21.503(4)
_cod_database_code               5000267
Fumiquinazolines, novel metabolites of a fungus isolated from a saltfish
Numata, Atsushi; Takahashi, Chika; Matsushita, Tomochika; Miyamoto, Tamie; Kawai, Kenzo; Usami, Yoshihide; Matsumura, Eiko; Inoue, Masatoshi; Ohishi, Hirofumi; Shingu, Tetsuro; Tetrahedron Letters 33 (1992) 1621–1624; doi:10.1016/S0040-4039(00)91690-3

data_5000268
_publ_section_title
;
 Fumiquinazolines, novel metabolites of a fungus isolated from a saltfish
;
_journal_issue                   12
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              1621
_journal_page_last               1624
_journal_paper_doi               10.1016/S0040-4039(00)91690-3
_journal_volume                  33
_journal_year                    1992
_chemical_formula_sum            'C27 H27 N5 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                   10.613(6)
_cell_length_b                   25.36(1)
_cell_length_c                   9.321(3)
_cod_database_code               5000268
Dactylallene: A novel dietary C~15~ bromoallene from the Atlantic anaspidean mollusc Aplysia dactylomela
Letizia Ciavatta, Maria; Gavagnin, Margherita; Puliti, Raffaella; Cimino, Guido; Martínez, Eugenia; Ortea, Jesús; Andrea Mattia, Carlo; Tetrahedron 53 (1997) 17343–17350; doi:10.1016/S0040-4020(97)10158-2

data_5000269
_publ_section_title
;
 Dactylallene: A novel dietary C~15~ bromoallene from the
 Atlantic anaspidean mollusc Aplysia dactylomela
;
_journal_issue                   51
_journal_name_full               Tetrahedron
_journal_page_first              17343
_journal_page_last               17350
_journal_paper_doi               10.1016/S0040-4020(97)10158-2
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C15 H19 Br2 Cl O2'
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.584(3)
_cell_length_b                   9.584(3)
_cell_length_c                   18.996(3)
_cod_original_formula_sum        'C15 H19 Br2 Cl1 O2'
_cod_database_code               5000269
Study on the Bile Slat, Sodium Scymnol Sulfate, from Rhizoprionodon acutus. II. The Structures of Scymnol, Anhydroscymnol and Sodium Scymnol Sulfate
Ishida, Hitoshi; Kinoshita, Shunya; Natsuyama, Ryukan; Nukaya, Haruo; Tsuji, Kuniro; Kosuge, Takuo; Yamaguchi, Kentaro; Chemical and Pharmaceutical Bulletin 39 (1991) 3153–3156; doi:10.1248/cpb.39.3153

data_5000270
_publ_section_title
;
 Study on the Bile Slat, Sodium Scymnol Sulfate, from Rhizoprionodon acutus.
 II. The Structures of Scymnol, Anhydroscymnol and Sodium Scymnol Sulfate
;
_journal_issue                   12
_journal_name_full               'Chemical and Pharmaceutical Bulletin'
_journal_page_first              3153
_journal_page_last               3156
_journal_paper_doi               10.1248/cpb.39.3153
_journal_volume                  39
_journal_year                    1991
_chemical_formula_sum            'C27 H46 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                   13.562(2)
_cell_length_b                   21.636(2)
_cell_length_c                   8.735(2)
_cod_database_code               5000270
Salinamides A and B: anti-inflammatory depsipeptides from a marine streptomycete
Trischman, Jacqueline A.; Tapiolas, Dianne M.; Jensen, Paul R.; Dwight, Ryan; Fenical, William; McKee, Tawnya C.; Ireland, Chris M.; Stout, Thomas J.; Clardy, Jon; Journal of the American Chemical Society 116 (1994) 757–758; doi:10.1021/ja00081a042

data_5000271
_publ_section_title
;
 Salinamides A and B: anti-inflammatory depsipeptides from a marine
 streptomycete
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              757
_journal_page_last               758
_journal_paper_doi               10.1021/ja00081a042
_journal_volume                  116
_journal_year                    1994
_chemical_formula_moiety         'C51 H70 Cl1 N7 O15,H2 O1'
_chemical_formula_sum            'C51 H72 Cl N7 O16'
_chemical_melting_point          512.15
_chemical_name_common
;
PEPSEQ C=6 GLY*-PHE*-THR-SER!,THR*-ILE- A=2 GLY*,SER!
;
_chemical_name_systematic        'Salinamide B monohydrate'
_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                   8.801(4)
_cell_length_b                   22.595(7)
_cell_length_c                   27.776(5)
_cell_volume                     5523.496
_diffrn_ambient_temperature      243.15
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_gt          0.0828
_cod_original_formula_sum        'C51 H72 Cl1 N7 O16'
_cod_database_code               5000271
6,6'-Dibromo-indigo, a Main Component of Tyrian Purple
Süsse, P.; Krampe, C.; Naturwissenschaften 66 (1979) 110–110; doi:10.1007/BF00373504

data_5000272
_publ_section_title
;
 6,6'-Dibromo-indigo, a Main Component of Tyrian Purple
;
_journal_issue                   2
_journal_name_full               Naturwissenschaften
_journal_page_first              110
_journal_page_last               110
_journal_paper_doi               10.1007/BF00373504
_journal_volume                  66
_journal_year                    1979
_chemical_formula_sum            'C16 H8 Br2 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.0
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5
_cell_length_b                   4.85
_cell_length_c                   12.6
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000272
Structure of a model for aspirochlorine (antibiotic A30641)
Andersen, K. A.; Anderson, O. P.; Acta Crystallographica Section C 47 (1991) 1561–1563; doi:10.1107/S0108270191000197

data_5000273
_publ_section_title
;
 Structure of a model for aspirochlorine (antibiotic A30641)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1563
_journal_paper_doi               10.1107/S0108270191000197
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H18 N2 O5 S2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.934(3)
_cell_length_b                   18.730(5)
_cell_length_c                   10.563(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000273
The influence of substituents on the geometry of the cyclopropane ring. VI The molecular and crystal structures of cyclopropanecarboxylic acid and cyclopropanecarbonyl chloride
de Boer, J. S. A. M.; Stam, C. H.; Recueil des Travaux Chimiques des Pays-Bas 111 (1992) 407–410; doi:10.1002/recl.19921110905

data_5000274
_publ_section_title
;
 The influence of substituents on the geometry of the cyclopropane ring.
 VI The molecular and crystal structures of cyclopropanecarboxylic acid
 and cyclopropanecarbonyl chloride
;
_journal_issue                   9
_journal_name_full
;
 Recueil des Travaux Chimiques des Pays-Bas
;
_journal_page_first              407
_journal_page_last               410
_journal_paper_doi               10.1002/recl.19921110905
_journal_volume                  111
_journal_year                    1992
_chemical_formula_sum            'C4 H6 O2'
_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                103.71(1)
_cell_angle_beta                 103.93(1)
_cell_angle_gamma                66.49(1)
_cell_formula_units_Z            4
_cell_length_a                   8.6992(6)
_cell_length_b                   8.8017(4)
_cell_length_c                   6.6930(3)
_cod_database_code               5000274
Synthesis of (-)-Histrionicotoxin by a Tandem Process
Williams, Geoffrey M.; Roughley, Stephen D.; Davies, John E.; Holmes, Andrew B.; Adams, Joseph P.; Journal of the American Chemical Society 121 (1999) 4900–4901; doi:10.1021/ja990138l

data_5000275
_publ_section_title
;
 Synthesis of (-)-Histrionicotoxin by a Tandem Process
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4900
_journal_page_last               4901
_journal_paper_doi               10.1021/ja990138l
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C19 H25 N O'
_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                 99.47(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.593(5)
_cell_length_b                   7.815(5)
_cell_length_c                   11.342(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H25 N1 O1'
_cod_database_code               5000275
Piperazinomycin, a new antifungal antibiotic. II. Structure determination by X-ray crystallography
Kaneda, Miyuki; Tamai, Satoshi; Nakamura, Shoshiro; Hirata, Toshifumi; Kushi, Yoshihiko; Suga, Takayuki; The Journal of Antibiotics 35 (1982) 1137–1140; doi:10.7164/antibiotics.35.1137

data_5000276
_publ_section_title
;
 Piperazinomycin, a new antifungal antibiotic.
 II. Structure determination by X-ray crystallography
;
_journal_issue                   9
_journal_name_full               'The Journal of Antibiotics'
_journal_page_first              1137
_journal_page_last               1140
_journal_paper_doi               10.7164/antibiotics.35.1137
_journal_volume                  35
_journal_year                    1982
_chemical_formula_sum            'C18 H21 Br N2 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                   8.926(5)
_cell_length_b                   22.341(11)
_cell_length_c                   8.159(2)
_cod_original_formula_sum        'C18 H21 Br1 N2 O2'
_cod_database_code               5000276
Molecular and crystal structure of streptonigrin
Chiu, Yuan-Yuan H.; Lipscomb, William N.; Journal of the American Chemical Society 97 (1975) 2525–2530; doi:10.1021/ja00842a033

data_5000277
_publ_section_title
;
 Molecular and crystal structure of streptonigrin
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2525
_journal_page_last               2530
_journal_paper_doi               10.1021/ja00842a033
_journal_volume                  97
_journal_year                    1975
_chemical_formula_sum            'C29 H30 N4 O10'
_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                   13.676(5)
_cell_length_b                   30.663(9)
_cell_length_c                   6.821(2)
_cod_database_code               5000277
The Crystal and Molecular Structure of Bicyclomycin, a New Antibiotic
Tokuma, Yoji; Koda, Shigetaka; Miyoshi, Toshio; Morimoto, Yukiyoshi; Bulletin of the Chemical Society of Japan 47 (1974) 18–23; doi:10.1246/bcsj.47.18

data_5000278
_publ_section_title
;
 The Crystal and Molecular Structure of Bicyclomycin, a New Antibiotic
;
_journal_issue                   1
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              18
_journal_page_last               23
_journal_paper_doi               10.1246/bcsj.47.18
_journal_volume                  47
_journal_year                    1974
_chemical_formula_sum            'C12 H18 N2 O7'
_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                   11.72(1)
_cell_length_b                   12.72(1)
_cell_length_c                   8.80(1)
_cod_database_code               5000278
Synthesis of Medium Ring Ethers. 5. The Synthesis of (+)-Laurencin
Burton, Jonathan W.; Clark, J. Stephen; Derrer, Sam; Stork, Thomas C.; Bendall, Justin G.; Holmes, Andrew B.; Journal of the American Chemical Society 119 (1997) 7483–7498; doi:10.1021/ja9709132

data_5000279
_publ_section_title
;
 Synthesis of Medium Ring Ethers. 5. The Synthesis of (+)-Laurencin
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7483
_journal_page_last               7498
_journal_paper_doi               10.1021/ja9709132
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C22 H22 N2 O7 Se'
_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                114.14(1)
_cell_angle_beta                 92.33(1)
_cell_angle_gamma                103.39(1)
_cell_formula_units_Z            2
_cell_length_a                   8.574(1)
_cell_length_b                   11.434(1)
_cell_length_c                   12.702(1)
_cod_original_formula_sum        'C22 H22 N2 O7 Se1'
_cod_database_code               5000279
Antineoplastic agents. 3. The structure of juncusol. A novel cytotoxic dihydrophenanthrene from the estuarine marsh plant juncus reomerianus
Miles, D. Howard; Bhattacharyya, J.; Mody, Naresh V.; Atwood, Jerry L.; Black, Susan; Hedin, Paul A.; Journal of the American Chemical Society 99 (1977) 618–620; doi:10.1021/ja00444a056

data_5000280
_publ_section_title
;
 Antineoplastic agents. 3. The structure of juncusol. A novel cytotoxic
 dihydrophenanthrene from the estuarine marsh plant juncus reomerianus
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              618
_journal_page_last               620
_journal_paper_doi               10.1021/ja00444a056
_journal_volume                  99
_journal_year                    1977
_chemical_formula_sum            'C22 H22 O4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.12(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.144(6)
_cell_length_b                   11.439(6)
_cell_length_c                   19.712(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000280
The structure of paraherquamide, a toxic metabolite from penicillium paraherquei
Yamazaki, Mikio; Okuyama, Emi; Kobayashi, Makoto; Inoue, Hironao; Tetrahedron Letters 22 (1981) 135–136; doi:10.1016/0040-4039(81)80168-2

data_5000281
_publ_section_title
;
 The structure of paraherquamide, a toxic metabolite from
 penicillium paraherquei
;
_journal_issue                   2
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              135
_journal_page_last               136
_journal_paper_doi               10.1016/0040-4039(81)80168-2
_journal_volume                  22
_journal_year                    1981
_chemical_formula_sum            'C28 H35 N3 O5'
_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                 99.95(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.252(2)
_cell_length_b                   22.074(6)
_cell_length_c                   6.417(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000281
Crystal structures of carnitine and acetylcarnitine zwitterions: A structural hypothesis for mode of action
Gandour, Richard David; Colucci, William Jay; Fronczek, Frank R.; Bioorganic Chemistry 13 (1985) 197–208; doi:10.1016/0045-2068(85)90022-7

data_5000282
_publ_section_title
;
 Crystal structures of carnitine and acetylcarnitine zwitterions:
 A structural hypothesis for mode of action
;
_journal_issue                   3
_journal_name_full               'Bioorganic Chemistry'
_journal_page_first              197
_journal_page_last               208
_journal_paper_doi               10.1016/0045-2068(85)90022-7
_journal_volume                  13
_journal_year                    1985
_chemical_formula_sum            'C7 H15 N 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                 97.58(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.342(1)
_cell_length_b                   6.089(1)
_cell_length_c                   9.530(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H15 N1 O3'
_cod_database_code               5000282
Crystal and molecular structure of showdomycin
Tsukuda, Y.; Koyama, H.; Journal of the Chemical Society B: Physical Organic  (1970) 1709–1712; doi:10.1039/J29700001709

data_5000283
_publ_section_title
;
 Crystal and molecular structure of showdomycin
;
_journal_name_full
;
 Journal of the Chemical Society B: Physical Organic
;
_journal_page_first              1709
_journal_page_last               1712
_journal_paper_doi               10.1039/J29700001709
_journal_year                    1970
_chemical_formula_sum            'C9 H11 N O6'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.454(5)
_cell_length_b                   6.547(3)
_cell_length_c                   11.425(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C9 H11 N1 O6'
_cod_database_code               5000283