LMucko/crystallography-open-database huggingface dataset:
Synthetic and Theoretical Studies of Cyclobuta[1,2:3,4]dicyclopentene. Organocobalt Intermediates in the Construction of the Unsaturated Carbon Skeleton and Their Transformation into Novel Cobaltacyclic Complexes by C-C Insertion
Andrew G. Myers; Miki Sogi; Michael A. Lewis; Stephen P. Arvedson; Journal of Organic Chemistry 69 (2004) 2516–2525; doi:10.1021/jo030368p

data_4020846
_publ_section_title
;
 Synthetic and Theoretical Studies of Cyclobuta[1,2:3,4]dicyclopentene.
 Organocobalt Intermediates in the Construction
 of the Unsaturated Carbon Skeleton and Their Transformation
 into Novel Cobaltacyclic Complexes by C-C Insertion
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2516
_journal_page_last               2525
_journal_paper_doi               10.1021/jo030368p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C20 H23 Co O2'
_chemical_formula_sum            'C20 H23 Co O2'
_chemical_formula_weight         354.31
_chemical_melting_point          471
_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                 104.885(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3919(11)
_cell_length_b                   17.188(2)
_cell_length_c                   13.0077(18)
_cell_measurement_temperature    213(2)
_cell_volume                     1597.2(4)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.473
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020846
Diastereoselective Addition Reactions of Furyl Sulfonylimine Using Chiral Boronates as Auxiliary: Application to the Enantioselective Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
Ho-Kee Yim; Henry N. C. Wong; Journal of Organic Chemistry 69 (2004) 2892–2895; doi:10.1021/jo030385e

data_4020847
_publ_section_title
;
 Diastereoselective Addition Reactions of Furyl Sulfonylimine
 Using Chiral Boronates as Auxiliary: Application to the Enantioselective
 Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/jo030385e
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C42 H38 B N O7 S'
_chemical_formula_weight         711.60
_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                 95.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7071(19)
_cell_length_b                   15.745(3)
_cell_length_c                   12.423(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1890.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.250
_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'
_cod_database_code               4020847
Diastereoselective Addition Reactions of Furyl Sulfonylimine Using Chiral Boronates as Auxiliary: Application to the Enantioselective Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
Ho-Kee Yim; Henry N. C. Wong; Journal of Organic Chemistry 69 (2004) 2892–2895; doi:10.1021/jo030385e

data_4020848
_publ_section_title
;
 Diastereoselective Addition Reactions of Furyl Sulfonylimine
 Using Chiral Boronates as Auxiliary: Application to the Enantioselective
 Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/jo030385e
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C46 H48 B N O7 S'
_chemical_formula_weight         769.72
_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                   11.244(2)
_cell_length_b                   17.110(3)
_cell_length_c                   21.395(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4116.2(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.242
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020848
Diastereoselective Addition Reactions of Furyl Sulfonylimine Using Chiral Boronates as Auxiliary: Application to the Enantioselective Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
Ho-Kee Yim; Henry N. C. Wong; Journal of Organic Chemistry 69 (2004) 2892–2895; doi:10.1021/jo030385e

data_4020849
_publ_section_title
;
 Diastereoselective Addition Reactions of Furyl Sulfonylimine
 Using Chiral Boronates as Auxiliary: Application to the Enantioselective
 Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/jo030385e
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C46 H50 B N O7 S Si'
_chemical_formula_weight         799.83
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.2194(16)
_cell_length_b                   31.2194(16)
_cell_length_c                   9.9530(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9700.7(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.095
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TETRAGONAL' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020849
Diastereoselective Addition Reactions of Furyl Sulfonylimine Using Chiral Boronates as Auxiliary: Application to the Enantioselective Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
Ho-Kee Yim; Henry N. C. Wong; Journal of Organic Chemistry 69 (2004) 2892–2895; doi:10.1021/jo030385e

data_4020850
_publ_section_title
;
 Diastereoselective Addition Reactions of Furyl Sulfonylimine
 Using Chiral Boronates as Auxiliary: Application to the Enantioselective
 Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/jo030385e
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C48 H50 B N O9 S'
_chemical_formula_weight         827.76
_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                   13.800(3)
_cell_length_b                   16.271(3)
_cell_length_c                   19.707(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4424.8(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.243
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020850
Diastereoselective Addition Reactions of Furyl Sulfonylimine Using Chiral Boronates as Auxiliary: Application to the Enantioselective Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
Ho-Kee Yim; Henry N. C. Wong; Journal of Organic Chemistry 69 (2004) 2892–2895; doi:10.1021/jo030385e

data_4020851
_publ_section_title
;
 Diastereoselective Addition Reactions of Furyl Sulfonylimine
 Using Chiral Boronates as Auxiliary: Application to the Enantioselective
 Synthesis of 2,3-Disubstituted Furyl Sulfonylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/jo030385e
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C51 H54 B N O9 S'
_chemical_formula_weight         867.82
_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                   13.922(3)
_cell_length_b                   16.261(3)
_cell_length_c                   20.062(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4541.6(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.269
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020851
Do the Electronic Effects of Sulfur Indeed Control the π-Selectivity of γ-Sulfenyl Enones? An Investigation
Veejendra K. Yadav; K. Ganesh Babu; Masood Parvez; Journal of Organic Chemistry 69 (2004) 3866–3874; doi:10.1021/jo034608c

data_4020852
_publ_section_title
;
 Do the Electronic Effects of Sulfur Indeed Control the
 \p-Selectivity of \g-Sulfenyl Enones? An Investigation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3866
_journal_page_last               3874
_journal_paper_doi               10.1021/jo034608c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H25 Br O4 S'
_chemical_formula_weight         477.40
_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                69.202(13)
_cell_angle_beta                 73.85(2)
_cell_angle_gamma                81.188(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4099(16)
_cell_length_b                   10.5000(6)
_cell_length_c                   11.026(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1080.2(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.468
_cod_database_code               4020852
Do the Electronic Effects of Sulfur Indeed Control the π-Selectivity of γ-Sulfenyl Enones? An Investigation
Veejendra K. Yadav; K. Ganesh Babu; Masood Parvez; Journal of Organic Chemistry 69 (2004) 3866–3874; doi:10.1021/jo034608c

data_4020853
_publ_section_title
;
 Do the Electronic Effects of Sulfur Indeed Control the
 \p-Selectivity of \g-Sulfenyl Enones? An Investigation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3866
_journal_page_last               3874
_journal_paper_doi               10.1021/jo034608c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H22 O3 S'
_chemical_formula_weight         282.39
_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                 97.607(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.201(3)
_cell_length_b                   14.241(5)
_cell_length_c                   10.733(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1545.5(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.214
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020853
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of 9,9'-Spirobifluorene
Jean-Hugues Fournier; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1762–1775; doi:10.1021/jo0348118

data_4020854
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of 9,9'-Spirobifluorene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1762
_journal_page_last               1775
_journal_paper_doi               10.1021/jo0348118
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C33 H32 O8'
_chemical_formula_weight         556.59
_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                85.896(2)
_cell_angle_beta                 77.828(3)
_cell_angle_gamma                73.671(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5560(3)
_cell_length_b                   11.3326(4)
_cell_length_c                   17.5119(7)
_cell_measurement_temperature    223(2)
_cell_volume                     1406.57(9)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (44 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4020854
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of 9,9'-Spirobifluorene
Jean-Hugues Fournier; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1762–1775; doi:10.1021/jo0348118

data_4020855
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of 9,9'-Spirobifluorene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1762
_journal_page_last               1775
_journal_paper_doi               10.1021/jo0348118
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C39 H40 N4 O6'
_chemical_formula_weight         660.75
_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                 120.36(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.504(8)
_cell_length_b                   12.2870(7)
_cell_length_c                   16.8890(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3671.4(14)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.195
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020855
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of 9,9'-Spirobifluorene
Jean-Hugues Fournier; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1762–1775; doi:10.1021/jo0348118

data_4020856
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of 9,9'-Spirobifluorene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1762
_journal_page_last               1775
_journal_paper_doi               10.1021/jo0348118
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C65 H88 N20 O14 S4'
_chemical_formula_weight         1501.79
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.506(8)
_cell_length_b                   15.279(5)
_cell_length_c                   21.305(7)
_cell_measurement_temperature    223(2)
_cell_volume                     7001(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.425
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020856
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of 9,9'-Spirobifluorene
Jean-Hugues Fournier; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1762–1775; doi:10.1021/jo0348118

data_4020857
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of 9,9'-Spirobifluorene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1762
_journal_page_last               1775
_journal_paper_doi               10.1021/jo0348118
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C37 H32 N24,  2(C4 H8 O2), 8(C2 H6 O S)'
_chemical_formula_sum            'C85 H144 N24 O24 S8'
_chemical_formula_weight         2142.72
_space_group_IT_number           117
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.519(4)
_cell_length_b                   23.519(4)
_cell_length_c                   10.2647(13)
_cell_measurement_temperature    223(2)
_cell_volume                     5677.8(14)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.253
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020857
Epoxide-Initiated Cationic Cyclization of Azides: A Novel Method for the Stereoselective Construction of 5-Hydroxymethyl Azabicyclic Compounds and Application in the Stereo- and Enantioselective Total Synthesis of (+)- and (-)-Indolizidine 167B and 209D
P. Ganapati Reddy; Sundarababu Baskaran; Journal of Organic Chemistry 69 (2004) 3093–3101; doi:10.1021/jo035258x

data_4020858
_publ_section_title
;
 Epoxide-Initiated Cationic Cyclization of Azides:
 A Novel Method for the Stereoselective Construction
 of 5-Hydroxymethyl Azabicyclic Compounds and Application in the
 Stereo- and Enantioselective Total Synthesis of
 (+)- and (-)-Indolizidine 167B and 209D
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3093
_journal_page_last               3101
_journal_paper_doi               10.1021/jo035258x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H21 Br Cl N O2'
_chemical_formula_weight         374.70
_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                 97.29(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.517(7)
_cell_length_b                   7.363(10)
_cell_length_c                   18.932(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1592(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.563
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020858