LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 4-methyl-N-(2-methoxy-5-acridinyl)benzene sulfonamide, C~21~H~18~N~2~O~3~S
Kimber, M. C.; Lincoln, S. F.; Ward, A. D.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 547–548; doi:

data_8101085
_publ_section_title
;
Crystal structure of 4-methyl-N-(2-methoxy-5-acridinyl)benzene sulfonamide, 
C~21~H~18~N~2~O~3~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C21 H18 N2 O3 S '
_chemical_formula_structural     'C21 H18 N2 O3 S '
_chemical_formula_sum            'C21 H18 N2 O3 S'
_chemical_formula_weight         378.44
_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                90.88(8)
_cell_angle_beta                 107.08(5)
_cell_angle_gamma                105.90(7)
_cell_formula_units_Z            2
_cell_length_a                   8.766(6)
_cell_length_b                   13.67(1)
_cell_length_c                   8.274(5)
_cell_measurement_temperature    293
_cell_volume                     906(1)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.387
_cod_original_formula_sum        'C21 H18 N2 O3 S '
_cod_database_code               8101085
Crystal structure of 2-[5-(2-chlorophenyl)tetrazol-1-yloxy]-1-piperidin- 1-yl-ethanone, C~14~H~16~ClN~5~O~2~
Liepa, A. J.; Nearn, R. H.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 538–540; doi:

data_8101086
_publ_section_title
;
Crystal structure of 2-[5-(2-chlorophenyl)tetrazol-1-yloxy]-1-piperidin-
1-yl-ethanone, C~14~H~16~ClN~5~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              538
_journal_page_last               540
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H16 Cl N5 O2 '
_chemical_formula_structural     'C14 H16 Cl N5 O2 '
_chemical_formula_sum            'C14 H16 Cl N5 O2'
_chemical_formula_weight         321.77
_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                105.60(2)
_cell_angle_beta                 100.31(2)
_cell_angle_gamma                108.45(2)
_cell_formula_units_Z            4
_cell_length_a                   11.173(3)
_cell_length_b                   14.420(3)
_cell_length_c                   11.030(2)
_cell_measurement_temperature    293
_cell_volume                     1554.5(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.375
_cod_original_formula_sum        'C14 H16 Cl N5 O2 '
_cod_database_code               8101086
Crystal structure of (1α,2β,3α,4β,5α, 12α,13β,14α,15β,16α,17β,18α, 25α,26β)-N-(2-methoxyethyl)-5,12,18,25-tetraphenyl-27, 28,29,30-tetraoxadeca-cyclo-[14.10.1.1^3,14^.1^5,12^.1^18,25^.0^2, 15^.0^4,13^.0^6,11^.0^17,26^.0^19,24^]triaconta-6,8,10,19,21,23-exaen- 2,15-carboximide—chloroform (1/2), C~55~H~43~NO~7 ~· 2CHCl~3~
Wang, S.; Warrener, R. N.; Russell, R. A.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 535–537; doi:

data_8101087
_publ_section_title
;
Crystal structure of (1\a,2\b,3\a,4\b,5\a,
12\a,13\b,14\a,15\b,16\a,17\b,18\a,
25\a,26\b)-N-(2-methoxyethyl)-5,12,18,25-tetraphenyl-27,
28,29,30-tetraoxadeca-cyclo-[14.10.1.1^3,14^.1^5,12^.1^18,25^.0^2,
15^.0^4,13^.0^6,11^.0^17,26^.0^19,24^]triaconta-6,8,10,19,21,23-exaen-
2,15-carboximide---chloroform (1/2), C~55~H~43~NO~7 ~&#x00B7; 2CHCl~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               537
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C55 H43 N O7, 2C1 H1 Cl3 '
_chemical_formula_structural     'C55 H43 N O7 . 2CH Cl3'
_chemical_formula_sum            'C57 H45 Cl6 N O7'
_chemical_formula_weight         1068.70
_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                   18.675(9)
_cell_length_b                   23.928(8)
_cell_length_c                   11.356(8)
_cell_measurement_temperature    293
_cell_volume                     5074(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.399
_cod_original_formula_sum        'C57 H45 Cl6 N O7 '
_cod_database_code               8101087
Crystal structure of anti-4-bromobenzaldehyde oxime, C~7~H~6~BrNO
Ward, A. D.; Ward, V. R.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 561–562; doi:

data_8101088
_publ_section_title
;
Crystal structure of anti-4-bromobenzaldehyde oxime, C~7~H~6~BrNO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              561
_journal_page_last               562
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C7 H6 Br N O '
_chemical_formula_structural     'C7 H6 Br N O '
_chemical_formula_sum            'C7 H6 Br N O'
_chemical_formula_weight         200.03
_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                   6.608(2)
_cell_length_b                   23.111(10)
_cell_length_c                   4.687(4)
_cell_measurement_temperature    173
_cell_volume                     715.9(6)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.856
_cod_original_formula_sum        'C7 H6 Br N O '
_cod_database_code               8101088
Crystal structure of syn-4-bromobenzaldehyde oxime, C~7~H~6~BrNO
Ward, A. D.; Ward, V. R.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 563–564; doi:

data_8101089
_publ_section_title
;
Crystal structure of syn-4-bromobenzaldehyde oxime, C~7~H~6~BrNO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C7 H6 Br N O '
_chemical_formula_structural     'C7 H6 Br N O '
_chemical_formula_sum            'C7 H6 Br N O'
_chemical_formula_weight         200.04
_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                 94.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.161(4)
_cell_length_b                   4.766(6)
_cell_length_c                   25.187(3)
_cell_measurement_temperature    173
_cell_volume                     737.8(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.801
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H6 Br N O '
_cod_database_code               8101089
Crystal structure of ethyl(1S,2R)-1-benzamido-2-[(S)-2,2-dimethyl- 1,3-dioxolan-4-yl]cyclopropanecarboxylate, C~18~H~23~NO~5~
Cetina, Mario; Hergold-Brundić, A.; Mrvoš-Sermek, D.; Džolić, Z.; Mintas, M.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 595–596; doi:

data_8101090
_publ_section_title
;
Crystal structure of ethyl(1S,2R)-1-benzamido-2-[(S)-2,2-dimethyl-
1,3-dioxolan-4-yl]cyclopropanecarboxylate, C~18~H~23~NO~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              595
_journal_page_last               596
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C18 H23 N O5'
_chemical_formula_sum            'C18 H23 N O5'
_chemical_formula_weight         333.37
_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                 102.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.183(1)
_cell_length_b                   16.381(3)
_cell_length_c                   10.650(2)
_cell_measurement_temperature    293(2)
_cell_volume                     883.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.254
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101090
Crystal structure of 1-[2,4-di(benzyloxy)-6-hydroxyphenyl]-3-phenyl- 2-propyn-1-one, C~29~H~22~O~4~
Kerr, P. J.; Pyke, S. M.; Ward, A. D.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 565–566; doi:

data_8101091
_publ_section_title
;
Crystal structure of 1-[2,4-di(benzyloxy)-6-hydroxyphenyl]-3-phenyl-
2-propyn-1-one, C~29~H~22~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C29 H22 O4 '
_chemical_formula_structural     'C29 H22 O4 '
_chemical_formula_sum            'C29 H22 O4'
_chemical_formula_weight         434.49
_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                97.20(3)
_cell_angle_beta                 96.21(2)
_cell_angle_gamma                84.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.795(3)
_cell_length_b                   12.877(5)
_cell_length_c                   7.877(2)
_cell_measurement_temperature    173
_cell_volume                     1075.4(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.342
_cod_original_formula_sum        'C29 H22 O4 '
_cod_database_code               8101091
Crystal structure of (E)-1,3-di(2,4,6-trimethoxyphenyl)-2-propen-1- one, C~21~H~24~O~7~
Kerr, P. J.; Pyke, S. M.; Ward, A. D.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 567–568; doi:

data_8101092
_publ_section_title
;
Crystal structure of (E)-1,3-di(2,4,6-trimethoxyphenyl)-2-propen-1-
one, C~21~H~24~O~7~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C21 H24 O7 '
_chemical_formula_sum            'C21 H24 O7'
_chemical_formula_weight         388.42
_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                99.74(3)
_cell_angle_beta                 96.14(4)
_cell_angle_gamma                94.11(3)
_cell_formula_units_Z            2
_cell_length_a                   9.122(4)
_cell_length_b                   15.188(4)
_cell_length_c                   7.342(4)
_cell_measurement_temperature    173
_cell_volume                     992.5(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.300
_cod_original_formula_sum        'C21 H24 O7 '
_cod_database_code               8101092
Crystal structure of (Z)-3-(1,3-benzodioxol-5-yl)-3-chloro-1-[2,4- di(benzyloxy)-6-hydroxyphenyl]-2-propen-1-one, C~30~H~23~ClO~6~
Kerr, P. J.; Pyke, S. M.; Ward, A. D.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 558–560; doi:

data_8101093
_publ_section_title
;
Crystal structure of (Z)-3-(1,3-benzodioxol-5-yl)-3-chloro-1-[2,4-
di(benzyloxy)-6-hydroxyphenyl]-2-propen-1-one, C~30~H~23~ClO~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              558
_journal_page_last               560
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C30 H23 Cl O6 '
_chemical_formula_sum            'C30 H23 Cl O6'
_chemical_formula_weight         514.96
_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                   17.17(1)
_cell_length_b                   19.346(4)
_cell_length_c                   14.525(4)
_cell_measurement_temperature    173
_cell_volume                     4824(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.418
_cod_original_formula_sum        'C30 H23 Cl O6 '
_cod_database_code               8101093
Crystal structure of methyl 2,3-di-O-benzyl-4,6-cyclo-4,6-dideoxy- β-D-galactopyranoside, C~21~H~24~O~4~
Henkel, Sonja; Shaw, Duncan; Lieberknecht, Albrecht; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 609–610; doi:

data_8101094
_publ_section_title
;
Crystal structure of methyl 2,3-di-O-benzyl-4,6-cyclo-4,6-dideoxy-
\b-D-galactopyranoside, C~21~H~24~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_page_last               610
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C21 H24 O4'
_chemical_formula_sum            'C21 H24 O4'
_chemical_melting_point          355.5(5)
_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                   5.679(2)
_cell_length_b                   10.333(6)
_cell_length_c                   31.485(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1847.6(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.224
_refine_ls_R_factor_obs          0.0366
_refine_ls_wR_factor_obs         0.0901
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '355-356 K' was changed to '355.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101094
Crystal structure of ethyl (Z)-2-(acetylamino)-6,6-dimethyl-2-hepten- 4-ynoate, C~13~H~19~NO~3~
Canisius, Johannes; Schürmann, Markus; Preut, Hans; Krause, Norbert; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 599–600; doi:

data_8101095
_publ_section_title
;
Crystal structure of ethyl (Z)-2-(acetylamino)-6,6-dimethyl-2-hepten-
4-ynoate, C~13~H~19~NO~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              599
_journal_page_last               600
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C13 H19 N O3'
_chemical_formula_sum            'C13 H19 N O3'
_chemical_formula_weight         237.29
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6015(3)
_cell_length_b                   9.4921(2)
_cell_length_c                   20.0478(8)
_cell_measurement_temperature    291(1)
_cell_volume                     1446.53(9)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.090
_cod_database_code               8101095
Crystal structure of (3R,4R,5R)-5-iodomethyl-3,4-O-isopropylidenedioxy- 1-phenylamino-pyrrolidine-2-one, C~14~H~17~IN~2~O~3~
Henkel, Sonja; Shaw, Duncan; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 611–612; doi:

data_8101096
_publ_section_title
;
Crystal structure of (3R,4R,5R)-5-iodomethyl-3,4-O-isopropylidenedioxy-
1-phenylamino-pyrrolidine-2-one, C~14~H~17~IN~2~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              611
_journal_page_last               612
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C14 H17 I1 N2 O3'
_chemical_formula_sum            'C14 H17 I N2 O3'
_chemical_temperature_decomposition 516(2)
_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                   6.9748(9)
_cell_length_b                   12.655(2)
_cell_length_c                   17.837(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1574.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.638
_refine_ls_R_factor_obs          0.0677
_refine_ls_wR_factor_obs         0.1137
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '514-518 K (dec.)'. The value was changed to '516(2)' - 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_formula_sum        'C14 H17 I1 N2 O3'
_cod_database_code               8101096
Crystal structure of 4'-methylphenyl-2-ethylsulfonyl thioacetate, C~11~H~14~O~3~S~2~
Zukerman-Schpector, J.; Olivato, Paulo R.; Hui, M.L.T.; Rodrigues, A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 583–584; doi:

data_8101097
_publ_section_title
;
Crystal structure of 4'-methylphenyl-2-ethylsulfonyl thioacetate, 
C~11~H~14~O~3~S~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              583
_journal_page_last               584
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C11 H14 O3 S2'
_chemical_formula_structural     'C11 H14 O3 S2'
_chemical_formula_sum            'C11 H14 O3 S2'
_chemical_formula_weight         258.34
_chemical_melting_point          375.0(10)
_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                 101.07(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.113(1)
_cell_length_b                   5.6433(9)
_cell_length_c                   12.636(2)
_cell_volume                     637.8(2)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.345
_refine_ls_R_factor_obs          0.0423
_refine_ls_wR_factor_obs         0.1096
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '374-376' was changed to '375.0(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'
_cod_database_code               8101097
Crystal structure of 4R*,4aS*,5S*-5-hydroxy-4-(1-hydroxy-1-methylethyl)- 5-methyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile—water (1/1), C~15~H~21~NO~2~ · H~2~O
Rademacher, O.; Berndt, M.; Reissig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 593–594; doi:

data_8101098
_publ_section_title
;
Crystal structure of 4R*,4aS*,5S*-5-hydroxy-4-(1-hydroxy-1-methylethyl)-
5-methyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile---water 
(1/1), C~15~H~21~NO~2~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              593
_journal_page_last               594
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C15 H21 N O2 .  H2O'
_chemical_formula_structural     'C15 H21 N O2 .  H2O'
_chemical_formula_sum            'C15 H23 N O3'
_chemical_formula_weight         265.34
_chemical_melting_point
'379 - 383 (recrystallized from ethyl acetate/h'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.14750(10)
_cell_length_b                   6.8323(3)
_cell_length_c                   19.7939(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2976.03(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.184
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101098