LMucko/crystallography-open-database huggingface dataset:
Platinum-Catalyzed Selective Hydration of Hindered Nitriles and Nitriles with Acid- or Base-Sensitive Groups
Xiao-bin Jiang; Adriaan J. Minnaard; Ben L. Feringa; Johannes G. de Vries; Journal of Organic Chemistry 69 (2004) 2327–2331; doi:10.1021/jo035487j

data_4020872
_publ_section_title
;
 Platinum-Catalyzed Selective Hydration of Hindered Nitriles
 and Nitriles with Acid- or Base-Sensitive Groups
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2327
_journal_page_last               2331
_journal_paper_doi               10.1021/jo035487j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C6 H20 Cl O3 P3 Pt, O0.50 H'
_chemical_formula_sum            'C6 H21 Cl O3.5 P3 Pt'
_chemical_formula_weight         472.68
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   30.408(2)
_cell_length_b                   32.819(2)
_cell_length_c                   6.0421(4)
_cell_measurement_temperature    293
_cell_volume                     6029.8(7)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    2.083
_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_original_formula_sum        'C6 H21 Cl O3.50 P3 Pt'
_cod_database_code               4020872
Molecular Crystals with Moving Parts: Synthesis, Characterization, and Crystal Packing of Molecular Gyroscopes with Methyl-Substituted Triptycyl Frames
Carlos E. Godinez; Gerardo Zepeda; Christopher J. Mortko; Hung Dang; Miguel A. García-Garibay; Journal of Organic Chemistry 69 (2004) 1652–1662; doi:10.1021/jo035517i

data_4020873
_publ_section_title
;
 Molecular Crystals with Moving Parts:
 Synthesis, Characterization, and Crystal Packing of
 Molecular Gyroscopes with Methyl-Substituted
 Triptycyl Frames
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1652
_journal_page_last               1662
_journal_paper_doi               10.1021/jo035517i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C78 H64'
_chemical_formula_weight         1001.29
_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                109.772(7)
_cell_angle_beta                 99.286(6)
_cell_angle_gamma                92.006(6)
_cell_formula_units_Z            2
_cell_length_a                   10.672(3)
_cell_length_b                   13.741(4)
_cell_length_c                   20.206(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2739.1(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.214
_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_database_code               4020873
Molecular Crystals with Moving Parts: Synthesis, Characterization, and Crystal Packing of Molecular Gyroscopes with Methyl-Substituted Triptycyl Frames
Carlos E. Godinez; Gerardo Zepeda; Christopher J. Mortko; Hung Dang; Miguel A. García-Garibay; Journal of Organic Chemistry 69 (2004) 1652–1662; doi:10.1021/jo035517i

data_4020874
_publ_section_title
;
 Molecular Crystals with Moving Parts:
 Synthesis, Characterization, and Crystal Packing of
 Molecular Gyroscopes with Methyl-Substituted
 Triptycyl Frames
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1652
_journal_page_last               1662
_journal_paper_doi               10.1021/jo035517i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C80 H76 Br2'
_chemical_formula_weight         1197.23
_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                81.887(2)
_cell_angle_beta                 78.878(2)
_cell_angle_gamma                89.388(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4694(11)
_cell_length_b                   16.0213(18)
_cell_length_c                   21.933(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3231.9(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.230
_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_database_code               4020874
First Total Synthesis of 1-O-β-D-Glucopyranosyl-5-deoxyadenophorine and Its Aglycon Congener: Determination of the Absolute Configuration
François-Xavier Felpin; Kamal Boubekeur; Jacques Lebreton; Journal of Organic Chemistry 69 (2004) 1497–1503; doi:10.1021/jo035522m

data_4020875
_publ_section_title
;
 First Total Synthesis of 1-O-\b-D-Glucopyranosyl-5-deoxyadenophorine
 and Its Aglycon Congener: Determination of the Absolute Configuration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1497
_journal_page_last               1503
_journal_paper_doi               10.1021/jo035522m
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C11 H17 N O5'
_chemical_formula_sum            'C11 H17 N O5'
_chemical_formula_weight         243.26
_chemical_melting_point          389(1)
_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_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                   5.986(4)
_cell_length_b                   10.321(5)
_cell_length_c                   19.807(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1223.7(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_cod_database_code               4020875
Substituent Effects on Pyrid-2-yl Ureas toward Intramolecular Hydrogen Bonding and Cytosine Complexation
Chia-Hui Chien; Man-kit Leung; Jen-Kuan Su; Gene-Hsiang Li; Yi-Hung Liu; Yu Wang; Journal of Organic Chemistry 69 (2004) 1866–1871; doi:10.1021/jo0355808

data_4020876
_publ_section_title
;
 Substituent Effects on Pyrid-2-yl Ureas toward Intramolecular
 Hydrogen Bonding and Cytosine Complexation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1866
_journal_page_last               1871
_journal_paper_doi               10.1021/jo0355808
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H13 I N4 O'
_chemical_formula_weight         356.16
_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                 103.056(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8157(11)
_cell_length_b                   8.0795(8)
_cell_length_c                   14.0426(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1305.9(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.812
_refine_ls_R_factor_obs          0.0131
_refine_ls_wR_factor_obs         0.0332
_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               4020876
Substituent Effects on Pyrid-2-yl Ureas toward Intramolecular Hydrogen Bonding and Cytosine Complexation
Chia-Hui Chien; Man-kit Leung; Jen-Kuan Su; Gene-Hsiang Li; Yi-Hung Liu; Yu Wang; Journal of Organic Chemistry 69 (2004) 1866–1871; doi:10.1021/jo0355808

data_4020877
_publ_section_title
;
 Substituent Effects on Pyrid-2-yl Ureas toward Intramolecular
 Hydrogen Bonding and Cytosine Complexation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1866
_journal_page_last               1871
_journal_paper_doi               10.1021/jo0355808
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H13 I N4 O'
_chemical_formula_weight         356.16
_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                70.0790(10)
_cell_angle_beta                 87.3290(10)
_cell_angle_gamma                72.5450(10)
_cell_formula_units_Z            4
_cell_length_a                   7.6700(2)
_cell_length_b                   12.2458(3)
_cell_length_c                   16.1077(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1354.29(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.747
_refine_ls_R_factor_obs          0.0710
_refine_ls_wR_factor_obs         0.1797
_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_database_code               4020877
Stereoselective Approach to C-Aryl Pyranoside Synthesis Which Addresses the Problem of C7-Substitution in Blepharocalyxin E
Sidika Polat Cakir; Keith T. Mead; Journal of Organic Chemistry 69 (2004) 2203–2205; doi:10.1021/jo0355909

data_4020878
_publ_section_title
;
 Stereoselective Approach to C-Aryl Pyranoside Synthesis
 Which Addresses the Problem of C7-Substitution in Blepharocalyxin E
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1021/jo0355909
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H20 O4'
_chemical_formula_weight         324.36
_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                84.948(4)
_cell_angle_beta                 80.144(4)
_cell_angle_gamma                87.036(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3446(14)
_cell_length_b                   11.258(3)
_cell_length_c                   11.961(3)
_cell_measurement_temperature    296(2)
_cell_volume                     837.9(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.286
_cod_database_code               4020878
Stereoselective Approach to C-Aryl Pyranoside Synthesis Which Addresses the Problem of C7-Substitution in Blepharocalyxin E
Sidika Polat Cakir; Keith T. Mead; Journal of Organic Chemistry 69 (2004) 2203–2205; doi:10.1021/jo0355909

data_4020879
_publ_section_title
;
 Stereoselective Approach to C-Aryl Pyranoside Synthesis
 Which Addresses the Problem of C7-Substitution in Blepharocalyxin E
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1021/jo0355909
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H16 O5'
_chemical_formula_weight         276.28
_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                66.573(6)
_cell_angle_beta                 85.647(7)
_cell_angle_gamma                74.639(6)
_cell_formula_units_Z            2
_cell_length_a                   8.820(3)
_cell_length_b                   8.860(3)
_cell_length_c                   9.678(3)
_cell_measurement_temperature    293(2)
_cell_volume                     668.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.372
_cod_database_code               4020879
Synthesis and Isolation of Polytrityl Cations by Utilizing Hexaphenylbenzene and Tetraphenylmethane Scaffolds
Rajendra Rathore; Carrie L. Burns; Ilia A. Guzei; Journal of Organic Chemistry 69 (2004) 1524–1530; doi:10.1021/jo035598i

data_4020880
_publ_section_title
;
 Synthesis and Isolation of Polytrityl Cations by Utilizing
 Hexaphenylbenzene and Tetraphenylmethane Scaffolds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1524
_journal_page_last               1530
_journal_paper_doi               10.1021/jo035598i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C83 H61 Br3 Cl4'
_chemical_formula_weight         1439.85
_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                 92.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2978(10)
_cell_length_b                   22.629(3)
_cell_length_c                   33.188(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6973.1(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.372
_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               4020880
Synthesis of a Pondaplin Dimer and Trimer. Aromatic Interactions in Novel Macrocycles
Michael S. Leonard; Patrick J. Carroll; Madeleine M. Joullié; Journal of Organic Chemistry 69 (2004) 2526–2531; doi:10.1021/jo0356006

data_4020881
_publ_section_title
;
 Synthesis of a Pondaplin Dimer and Trimer.
 Aromatic Interactions in Novel Macrocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2526
_journal_page_last               2531
_journal_paper_doi               10.1021/jo0356006
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C28 H28 O6'
_chemical_formula_weight         460.50
_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                 94.098(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2423(4)
_cell_length_b                   7.2172(3)
_cell_length_c                   19.3736(6)
_cell_measurement_temperature    180(2)
_cell_volume                     2265.24(13)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.350
_refine_ls_R_factor_obs          0.0444
_refine_ls_wR_factor_obs         0.1089
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020881
Synthesis of a Pondaplin Dimer and Trimer. Aromatic Interactions in Novel Macrocycles
Michael S. Leonard; Patrick J. Carroll; Madeleine M. Joullié; Journal of Organic Chemistry 69 (2004) 2526–2531; doi:10.1021/jo0356006

data_4020882
_publ_section_title
;
 Synthesis of a Pondaplin Dimer and Trimer.
 Aromatic Interactions in Novel Macrocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2526
_journal_page_last               2531
_journal_paper_doi               10.1021/jo0356006
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C42 H42 O9'
_chemical_formula_weight         690.76
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.367(2)
_cell_length_b                   16.367(2)
_cell_length_c                   23.640(3)
_cell_measurement_temperature    143(1)
_cell_volume                     5483.9(11)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.255
_refine_ls_R_factor_obs          0.0514
_refine_ls_wR_factor_obs         0.1352
_cod_database_code               4020882
Red-Green-Blue Emission from Tris(5-aryl-8-quinolinolate)Al(III) Complexes
Radek Pohl; Victor A. Montes; Joseph Shinar; Pavel Anzenbacher Jr.; Journal of Organic Chemistry 69 (2004) 1723–1725; doi:10.1021/jo035602q

data_4020883
_publ_section_title
;
 Red-Green-Blue Emission from
 Tris(5-aryl-8-quinolinolate)Al(III) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1723
_journal_page_last               1725
_journal_paper_doi               10.1021/jo035602q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H24 B N O3'
_chemical_formula_weight         361.23
_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                 94.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1267(12)
_cell_length_b                   19.345(4)
_cell_length_c                   16.534(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1953.3(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.228
_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               4020883
Base-Promoted Reactions of Bridged Ketones and 1,3- and 1,4-Haloalkyl Azides: Competitive Alkylation vs Azidation Reactions of Ketone Enolates
Lei Yao; Brenton T. Smith; Jeffrey Aubé; Journal of Organic Chemistry 69 (2004) 1720–1722; doi:10.1021/jo0356098

data_4020884
_publ_section_title
;
 Base-Promoted Reactions of Bridged Ketones and
 1,3- and 1,4-Haloalkyl Azides: Competitive Alkylation
 vs Azidation Reactions of Ketone Enolates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1720
_journal_page_last               1722
_journal_paper_doi               10.1021/jo0356098
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H24 N4 O'
_chemical_formula_sum            'C15 H24 N4 O'
_chemical_formula_weight         276.38
_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                 91.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3827(7)
_cell_length_b                   7.0604(3)
_cell_length_c                   12.8704(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1397.57(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.314
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020884
Theoretical Study of Electroreductive Intramolecular Coupling of Nonconjugated Olefinic and Aromatic Ketones
Naoki Kise; Journal of Organic Chemistry 69 (2004) 2147–2152; doi:10.1021/jo0356255

data_4020885
_publ_section_title
;
 Theoretical Study of Electroreductive Intramolecular
 Coupling of Nonconjugated Olefinic and Aromatic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2147
_journal_page_last               2152
_journal_paper_doi               10.1021/jo0356255
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C11 H16 O '
_chemical_formula_sum            'C11 H16 O'
_chemical_formula_weight         164.25
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.31(2)
_cell_length_b                   9.721(8)
_cell_length_c                   8.755(5)
_cell_measurement_temperature    296.1
_cell_volume                     1813.4(2)
_exptl_crystal_density_diffrn    1.203
_cod_original_formula_sum        'C11 H16 O '
_cod_database_code               4020885