LMucko/crystallography-open-database huggingface dataset:
Crystal structure of tetraguanidinium dioxo-tetraperoxo-m-tartratodimolybdate (VI) dihydrate, (CN~3~H~6~)~4~[Mo~2~O~2~(O~2~)~4~(C~4~H~2~O~6~)] · 2H~2~O
Tinant, Bernard; Bayot, Daisy; Devillers, Michel; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 572–574; doi:

data_8100475
_publ_section_title
;
Crystal structure of tetraguanidinium dioxo-tetraperoxo-m-tartratodimolybdate
(VI) dihydrate, (CN~3~H~6~)~4~[Mo~2~O~2~(O~2~)~4~(C~4~H~2~O~6~)] &#x00B7; 
2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              572
_journal_page_last               574
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C16 H60 Mo4 N24 O36'
_chemical_formula_weight         1548.64
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.387(9)
_cell_length_b                   9.979(3)
_cell_length_c                   19.062(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5590(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.840
_cod_database_code               8100475
Crystal structure of 4,7-dibromo-2,1,3-benzothiadiazole, C~6~H~2~Br~2~N~2~S
Tomura, Masaaki; Yamashita, Yoshiro; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 555–556; doi:

data_8100476
_publ_section_title
;
Crystal structure of 4,7-dibromo-2,1,3-benzothiadiazole, C~6~H~2~Br~2~N~2~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              555
_journal_page_last               556
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C6 H2 Br2 N2 S'
_chemical_formula_sum            'C6 H2 Br2 N2 S'
_chemical_formula_weight         293.98
_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                 97.390(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3670(9)
_cell_length_b                   3.9522(2)
_cell_length_c                   22.1199(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1592.35(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.453
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100476
Crystal structure of diaqua-monodimethylglycine-hexakis(μ~2~- dimethylglycine-O:O)-μ~3~-oxo-triiron(III) heptanitrate — water — dimethylgycine solvate (1:4:0.63), Fe~3~O(C~4~H~9~NO~2~) ~7~(H~2~O)~2~(NO~3~)~7~ · 4H2O · 0.63C4H9NO2
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Martin-Gil, J.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 557–560; doi:

data_8100477
_publ_section_title
;
Crystal structure of diaqua-monodimethylglycine-hexakis(\m~2~-
dimethylglycine-O:O)-\m~3~-oxo-triiron(III) heptanitrate --- 
water --- dimethylgycine solvate (1:4:0.63), Fe~3~O(C~4~H~9~NO~2~)
~7~(H~2~O)~2~(NO~3~)~7~ &#x00B7; 4H2O &#x00B7; 0.63C4H9NO2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               560
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety
'C28 H67 Fe3 N7 O17, 0.63(C4 H9 N O2), 7(N O3), 4(H2 O)'
_chemical_formula_structural
'(C28 H67 Fe3 N7 O17)(C4 H9 N O2)0.63 &#x00B7; 7(N O3) &#x00B7; 4(H2 O)'
_chemical_formula_sum            'C30.5 H80.6 Fe3 N14.6 O43.3'
_chemical_formula_weight         1512.45
_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                90.59(4)
_cell_angle_beta                 101.48(4)
_cell_angle_gamma                108.97(4)
_cell_formula_units_Z            2
_cell_length_a                   12.424(6)
_cell_length_b                   16.565(5)
_cell_length_c                   17.627(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3351(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_cod_original_formula_sum        'C30.50 H80.60 Fe3 N14.60 O43.30'
_cod_database_code               8100477
Crystal structure of ammonium oxo(peroxo)(pyridine-2,6-dicarboxylato- N,O,O')aquavanadate(V), (NH~4~)[VO(O~2~)(H~2~O)(C~7~H~3~NO~4~)]
Tinant, Bernard; Bayot, Daisy; Devillers, Michel; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 477–478; doi:

data_8100478
_publ_section_title
;
Crystal structure of ammonium oxo(peroxo)(pyridine-2,6-dicarboxylato-
N,O,O')aquavanadate(V), (NH~4~)[VO(O~2~)(H~2~O)(C~7~H~3~NO~4~)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C7 H9 N2 O8 V'
_chemical_formula_weight         300.10
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.575(4)
_cell_length_b                   20.603(6)
_cell_length_c                   8.026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2244.8(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.776
_cod_original_sg_symbol_H-M      'P c c a'
_cod_database_code               8100478
Crystal structure of tris(1,10-phenanthroline-N,N')nickel(III) 1,2, 4,5-benzene-tetracarboxylate, C~51~H~30~N~6~NiO~12~
Xin-Hua, Li; Mao-Lin, Hu; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 494–496; doi:

data_8100479
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-N,N')nickel(III) 1,2,
4,5-benzene-tetracarboxylate, C~51~H~30~N~6~NiO~12~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              494
_journal_page_last               496
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C51 H30 N6 Ni O12'
_chemical_formula_sum            'C51 H30 N6 Ni O12'
_chemical_formula_weight         977.52
_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                96.439(11)
_cell_angle_beta                 106.451(12)
_cell_angle_gamma                105.124(10)
_cell_formula_units_Z            2
_cell_length_a                   12.402(7)
_cell_length_b                   12.908(8)
_cell_length_c                   14.471(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2101(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.545
_cod_database_code               8100479
Crystal structure of (±)-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl](phenyl)- methanone, C~10~H~10~O~3~
Greatrex, B. W.; Taylor, D. K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 561–562; doi:

data_8100480
_publ_section_title
;
Crystal structure of (+-)-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl](phenyl)-
methanone, C~10~H~10~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              561
_journal_page_last               562
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H10 O3'
_chemical_formula_sum            'C10 H10 O3'
_chemical_formula_weight         178.18
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.165(4)
_cell_length_b                   5.6673(13)
_cell_length_c                   7.5829(17)
_cell_measurement_temperature    223(2)
_cell_volume                     866.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.366
_cod_database_code               8100480
Crystal structure of the antibiotic SY-1 (20-deoxy-salinomycin): sodium 2-(6-[2-(5-ethyl-5-hydroxy-6-methyl-tetrahydro-pyran-2-yl)-2,10,12- trimethyl-1,6,8-trioxa-dispiro[4.1.5.3]pentadec- 13-en-9-yl]-2-hydroxy- 1,3-dimethyl-4-oxo-heptyl-5-methyl-tetrahydro-pyran-2-yl)-butyrate — methanol solvate (1:0.69),C~42~H~69~NaO~10~ · 0.69CH~3~OH
Paulus, E. F.; Vértesy, L.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 575–577; doi:

data_8100481
_publ_section_title
;
Crystal structure of the antibiotic SY-1 (20-deoxy-salinomycin): sodium 
2-(6-[2-(5-ethyl-5-hydroxy-6-methyl-tetrahydro-pyran-2-yl)-2,10,12-
trimethyl-1,6,8-trioxa-dispiro[4.1.5.3]pentadec- 13-en-9-yl]-2-hydroxy-
1,3-dimethyl-4-oxo-heptyl-5-methyl-tetrahydro-pyran-2-yl)-butyrate 
--- methanol solvate (1:0.69),C~42~H~69~NaO~10~ &#x00B7; 0.69CH~3~OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               577
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C42 H69 Na O10 0.69 C H3 OH'
_chemical_formula_sum            'C43 H73 Na O11'
_chemical_formula_weight         789.00
_chemical_name_common            'SY-1, 20-deoxy-salinomycin'
_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                   11.295(1)
_cell_length_b                   18.628(1)
_cell_length_c                   21.823(1)
_cell_measurement_temperature    293(2)
_cell_volume                     4591.5(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.141
_cod_database_code               8100481
Crystal structure of 4,5-bis(2'-cyanoethylthio)-1,3-dithiole-2-thione, C~9~H~8~N~2~S~5~
Yu, Wen Tao; Xue, Gang; Fang, Qi; Liu, Guo Qun; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 545–546; doi:

data_8100482
_publ_section_title
;
Crystal structure of 4,5-bis(2'-cyanoethylthio)-1,3-dithiole-2-thione, 
C~9~H~8~N~2~S~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              545
_journal_page_last               546
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C9 H8 N2 S5'
_chemical_formula_sum            'C9 H8 N2 S5'
_chemical_formula_weight         304.47
_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                90.000
_cell_angle_beta                 104.461(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   9.070(5)
_cell_length_b                   27.123(5)
_cell_length_c                   10.736(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2557.4(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.582
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100482
Crystal structure of triaqua(1,10-phenanthroline-N,N')-sulfatonickel (II), Ni(H~2~O)~3~(C~12~H~8~N~2~)SO~4~
He, Hong-Yin; Zhou, Yi-Li; Zhu, Long-Guan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 563–564; doi:

data_8100483
_publ_section_title
;
Crystal structure of triaqua(1,10-phenanthroline-N,N')-sulfatonickel
(II), Ni(H~2~O)~3~(C~12~H~8~N~2~)SO~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Ni(H2 O)3 (C12 H8 N2)SO4'
_chemical_formula_sum            'C12 H14 N2 Ni O7 S'
_chemical_formula_weight         389.02
_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                 112.8520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8362(9)
_cell_length_b                   9.9634(8)
_cell_length_c                   13.5596(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1473.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.754
_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               8100483
Crystal structure of (aqua)(benzimidazole-N)bis(2,4-pentanedionato-O,O') cobalt(II), C~17~H~22~CoN~2~O~5~
Ling, Hong; Feng, Yun-long; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 533–534; doi:

data_8100484
_publ_section_title
;
Crystal structure of (aqua)(benzimidazole-N)bis(2,4-pentanedionato-O,O')
cobalt(II), C~17~H~22~CoN~2~O~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C17 H22 Co N2 O5'
_chemical_formula_weight         393.30
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9443(16)
_cell_length_b                   14.346(3)
_cell_length_c                   16.544(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1885.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.385
_cod_database_code               8100484
Crystal structure of the adduct of sulfosalicylic acid and thiourea, C~7~H~6~O~6~S · CH~4~N~2~S
Jing, Xiong; Mao-Lin, Hu; Qian, Shi; Hong-Ping, Xiao; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 565–566; doi:

data_8100485
_publ_section_title
;
Crystal structure of the adduct of sulfosalicylic acid and thiourea, 
C~7~H~6~O~6~S &#x00B7; CH~4~N~2~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C7 H6 O6 S, C H4 N2 S'
_chemical_formula_structural     '(C7 H6 O6 S) &#x00B7; (C H4 N2 S)'
_chemical_formula_sum            'C8 H10 N2 O6 S2'
_chemical_formula_weight         294.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.071(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6806(5)
_cell_length_b                   12.8546(8)
_cell_length_c                   12.2389(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1199.17(13)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.630
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100485
Crystal structure of imidazolium decanedioate, C~18~H~31~N~2~O~6~
Jozef, Garbarczyk; Katarzyna, Pogorzelec-Glaser; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 567–568; doi:

data_8100486
_publ_section_title
;
Crystal structure of imidazolium decanedioate, C~18~H~31~N~2~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C18 H31 N2 O6'
_chemical_formula_sum            'C18 H31 N2 O6'
_chemical_formula_weight         371.45
_chemical_name_common            'Imidazolium Sebacate'
_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                95.224(13)
_cell_angle_beta                 92.906(10)
_cell_angle_gamma                94.618(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8249(8)
_cell_length_b                   8.9915(15)
_cell_length_c                   12.897(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.216
_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_original_sg_symbol_H-M      P1-
_cod_database_code               8100486
Crystal structure of 1-[(4-chloro-phenyl)-phenyl-methyl]piperazine, C~17~H~19~ClN~2~
Hu, Xiu-Rong; Gu, Jian-Ming; Lu, Guang-Lie; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 497–498; doi:

data_8100487
_publ_section_title
;
Crystal structure of 1-[(4-chloro-phenyl)-phenyl-methyl]piperazine, 
C~17~H~19~ClN~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_page_last               498
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C17 H19 Cl N2'
_chemical_formula_sum            'C17 H19 Cl N2'
_chemical_formula_weight         286.80
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   18.0920(1)
_cell_length_b                   5.8896(1)
_cell_length_c                   14.6011(2)
_cell_measurement_temperature    298.1
_cell_volume                     1555.82(4)
_exptl_crystal_density_diffrn    1.224
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C17 H19 Cl N2 '
_cod_database_code               8100487
Crystal structure of (S)-3-(Z-1',3'-butadienyl)-4-phenyl- thiazoline- 2-one, C~13~H~13~NOS, a chiral 1-amino-diene useful in Diels-Alder cycloaddition reactions
Tinant, Bernard; Robiette, Raphael; Marchand-Brynaert, Jacqueline; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 475–476; doi:

data_8100488
_publ_section_title
;
Crystal structure of (S)-3-(Z-1',3'-butadienyl)-4-phenyl- thiazoline-
2-one, C~13~H~13~NOS, a chiral 1-amino-diene useful in Diels-Alder 
cycloaddition reactions
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_page_last               476
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C13 H13 N O S'
_chemical_formula_sum            'C13 H13 N O S'
_chemical_formula_weight         231.30
_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                 97.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.144(2)
_cell_length_b                   12.398(5)
_cell_length_c                   8.160(3)
_cell_measurement_temperature    293(2)
_cell_volume                     616.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.245
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H13 N1 O1 S1'
_cod_database_code               8100488