LMucko/crystallography-open-database huggingface dataset:
Functionalized Spiro- and Fused-Ring Heterocycles via Oxidative Demetalation of Cyclohexadienyl Ruthenium Complexes
F. Christopher Pigge; John J. Coniglio; Nigam P. Rath; Journal of Organic Chemistry 69 (2004) 1161–1168; doi:10.1021/jo035058l

data_4020777
_publ_section_title
;
 Functionalized Spiro- and Fused-Ring Heterocycles via
 Oxidative Demetalation of Cyclohexadienyl Ruthenium Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1161
_journal_page_last               1168
_journal_paper_doi               10.1021/jo035058l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.25
_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                 106.066(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4813(6)
_cell_length_b                   11.9342(7)
_cell_length_c                   9.7556(5)
_cell_measurement_temperature    180(2)
_cell_volume                     1172.63(11)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.253
_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               4020777
Functionalized Spiro- and Fused-Ring Heterocycles via Oxidative Demetalation of Cyclohexadienyl Ruthenium Complexes
F. Christopher Pigge; John J. Coniglio; Nigam P. Rath; Journal of Organic Chemistry 69 (2004) 1161–1168; doi:10.1021/jo035058l

data_4020778
_publ_section_title
;
 Functionalized Spiro- and Fused-Ring Heterocycles via
 Oxidative Demetalation of Cyclohexadienyl Ruthenium Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1161
_journal_page_last               1168
_journal_paper_doi               10.1021/jo035058l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H19 N O4'
_chemical_formula_weight         277.31
_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                 110.754(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0063(2)
_cell_length_b                   7.1259(1)
_cell_length_c                   11.4408(2)
_cell_measurement_temperature    200(2)
_cell_volume                     686.60(2)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' 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_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020778
Synthesis and Biological Activity of Enantiomers of Antitumor Irofulven
Trevor C. McMorris; Michael D. Staake; Michael J. Kelner; Journal of Organic Chemistry 69 (2004) 619–623; doi:10.1021/jo035084j

data_4020779
_publ_section_title
;
 Synthesis and Biological Activity of Enantiomers of Antitumor Irofulven
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              619
_journal_page_last               623
_journal_paper_doi               10.1021/jo035084j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H23 Cl O3'
_chemical_formula_weight         310.80
_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                   9.0118(9)
_cell_length_b                   10.8258(11)
_cell_length_c                   16.5929(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1618.8(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.275
_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               4020779
Synthesis and Biological Activity of Enantiomers of Antitumor Irofulven
Trevor C. McMorris; Michael D. Staake; Michael J. Kelner; Journal of Organic Chemistry 69 (2004) 619–623; doi:10.1021/jo035084j

data_4020780
_publ_section_title
;
 Synthesis and Biological Activity of Enantiomers of Antitumor Irofulven
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              619
_journal_page_last               623
_journal_paper_doi               10.1021/jo035084j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C13 H15 Cl O3'
_chemical_formula_weight         254.70
_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                 103.91(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.379(9)
_cell_length_b                   10.385(9)
_cell_length_c                   12.990(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1228.2(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.377
_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               4020780
Bicyclo[3.2.1]octane Synthons from Cyclopropenes: Functionalization of Cycloadducts by Nucleophilic Additions
Ravi S. Orugunty; Dennis L. Wright; Merle A. Battiste; Richard J. Helmich; Khalil Abboud; Journal of Organic Chemistry 69 (2004) 406–416; doi:10.1021/jo035240m

data_4020781
_publ_section_title
;
 Bicyclo[3.2.1]octane Synthons from Cyclopropenes:
 Functionalization of Cycloadducts by Nucleophilic Additions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              406
_journal_page_last               416
_journal_paper_doi               10.1021/jo035240m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H16 Br2 O5'
_chemical_formula_weight         448.11
_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                   7.2803(4)
_cell_length_b                   26.718(2)
_cell_length_c                   8.5720(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1667.4(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.785
_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               4020781
Bicyclo[3.2.1]octane Synthons from Cyclopropenes: Functionalization of Cycloadducts by Nucleophilic Additions
Ravi S. Orugunty; Dennis L. Wright; Merle A. Battiste; Richard J. Helmich; Khalil Abboud; Journal of Organic Chemistry 69 (2004) 406–416; doi:10.1021/jo035240m

data_4020782
_publ_section_title
;
 Bicyclo[3.2.1]octane Synthons from Cyclopropenes:
 Functionalization of Cycloadducts by Nucleophilic Additions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              406
_journal_page_last               416
_journal_paper_doi               10.1021/jo035240m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H14 Br2 O3'
_chemical_formula_weight         402.08
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.3151(7)
_cell_length_b                   16.3060(7)
_cell_length_c                   19.7968(8)
_cell_measurement_temperature    173(2)
_cell_volume                     5912.2(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.807
_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               4020782
Bicyclo[3.2.1]octane Synthons from Cyclopropenes: Functionalization of Cycloadducts by Nucleophilic Additions
Ravi S. Orugunty; Dennis L. Wright; Merle A. Battiste; Richard J. Helmich; Khalil Abboud; Journal of Organic Chemistry 69 (2004) 406–416; doi:10.1021/jo035240m

data_4020783
_publ_section_title
;
 Bicyclo[3.2.1]octane Synthons from Cyclopropenes:
 Functionalization of Cycloadducts by Nucleophilic Additions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              406
_journal_page_last               416
_journal_paper_doi               10.1021/jo035240m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C10 H8 Br2 O2'
_chemical_formula_weight         319.98
_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                 98.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7974(6)
_cell_length_b                   8.1389(4)
_cell_length_c                   11.4455(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1086.27(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.957
_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               4020783
Cyanide-Catalyzed Cyclizations via Aldimine Coupling
B. Jesse E. Reich; Aaron K. Justice; Brittany T. Beckstead; Joseph H. Reibenspies; Stephen A. Miller; Journal of Organic Chemistry 69 (2004) 1357–1359; doi:10.1021/jo035245j

data_4020784
_publ_section_title
;
 Cyanide-Catalyzed Cyclizations via Aldimine Coupling
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1021/jo035245j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H14 N2 O2'
_chemical_formula_weight         266.29
_chemical_name_common            sm08
_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                101.721(2)
_cell_angle_beta                 98.011(2)
_cell_angle_gamma                99.562(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8600(7)
_cell_length_b                   8.4944(10)
_cell_length_c                   13.4511(17)
_cell_measurement_temperature    110(2)
_cell_volume                     636.01(13)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.391
_cod_database_code               4020784
Cyanide-Catalyzed Cyclizations via Aldimine Coupling
B. Jesse E. Reich; Aaron K. Justice; Brittany T. Beckstead; Joseph H. Reibenspies; Stephen A. Miller; Journal of Organic Chemistry 69 (2004) 1357–1359; doi:10.1021/jo035245j

data_4020785
_publ_section_title
;
 Cyanide-Catalyzed Cyclizations via Aldimine Coupling
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1021/jo035245j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.33
_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                74.255(2)
_cell_angle_beta                 81.050(2)
_cell_angle_gamma                83.614(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9430(9)
_cell_length_b                   8.6856(13)
_cell_length_c                   14.988(2)
_cell_measurement_temperature    110(2)
_cell_volume                     733.64(19)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.423
_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               4020785
Bridged Synthons from Tetrabromocyclopropene: Studies on the Rearrangement of the Primary Diels-Alder Adduct with 2,5-Dimethylfuran
Ravi S. Orugunty; Ion Ghiviriga; Khalil A. Abboud; Merle A. Battiste; Dennis L. Wright; Journal of Organic Chemistry 69 (2004) 570–572; doi:10.1021/jo0352631

data_4020786
_publ_section_title
;
 Bridged Synthons from Tetrabromocyclopropene:
 Studies on the Rearrangement of the Primary Diels-Alder
 Adduct with 2,5-Dimethylfuran
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              570
_journal_page_last               572
_journal_paper_doi               10.1021/jo0352631
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H13 Br4 N3 O'
_chemical_formula_weight         570.92
_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                 90.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2819(4)
_cell_length_b                   14.1493(8)
_cell_length_c                   16.561(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1706.32(17)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.222
_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               4020786
An Efficient Multigram Synthesis of the Potent Histamine H~3~ Antagonist GT-2331 and the Reassessment of the Absolute Configuration
Huaqing Liu; Francis A. Kerdesky; Lawrence A. Black; Michael Fitzgerald; Rodger Henry; Timothy A. Esbenshade; Arthur A. Hancock; Youssef L. Bennani; Journal of Organic Chemistry 69 (2004) 192–194; doi:10.1021/jo035264t

data_4020787
_publ_section_title
;
 An Efficient Multigram Synthesis of the Potent Histamine H~3~
 Antagonist GT-2331 and the Reassessment of
 the Absolute Configuration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1021/jo035264t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H25 N2 O6'
_chemical_formula_weight         365.41
_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                90.000(2)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1376(9)
_cell_length_b                   7.597(1)
_cell_length_c                   36.333(5)
_cell_measurement_temperature    183.2
_cell_volume                     1970.2(4)
_diffrn_ambient_temperature      183.2
_exptl_crystal_density_diffrn    1.232
_cod_database_code               4020787
An Efficient Multigram Synthesis of the Potent Histamine H~3~ Antagonist GT-2331 and the Reassessment of the Absolute Configuration
Huaqing Liu; Francis A. Kerdesky; Lawrence A. Black; Michael Fitzgerald; Rodger Henry; Timothy A. Esbenshade; Arthur A. Hancock; Youssef L. Bennani; Journal of Organic Chemistry 69 (2004) 192–194; doi:10.1021/jo035264t

data_4020788
_publ_section_title
;
 An Efficient Multigram Synthesis of the Potent Histamine H~3~
 Antagonist GT-2331 and the Reassessment of
 the Absolute Configuration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1021/jo035264t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C36 H37 N3 O3 S '
_chemical_formula_sum            'C36 H37 N3 O3 S'
_chemical_formula_weight         591.77
_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                90.000(2)
_cell_angle_beta                 92.938(2)
_cell_angle_gamma                90.001(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8898(8)
_cell_length_b                   10.5671(9)
_cell_length_c                   16.154(1)
_cell_measurement_temperature    293.2
_cell_volume                     1515.5(2)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H37 N3 O3 S '
_cod_database_code               4020788
An Efficient Multigram Synthesis of the Potent Histamine H~3~ Antagonist GT-2331 and the Reassessment of the Absolute Configuration
Huaqing Liu; Francis A. Kerdesky; Lawrence A. Black; Michael Fitzgerald; Rodger Henry; Timothy A. Esbenshade; Arthur A. Hancock; Youssef L. Bennani; Journal of Organic Chemistry 69 (2004) 192–194; doi:10.1021/jo035264t

data_4020789
_publ_section_title
;
 An Efficient Multigram Synthesis of the Potent Histamine H~3~
 Antagonist GT-2331 and the Reassessment of
 the Absolute Configuration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1021/jo035264t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C10 H10 N10 O10'
_chemical_formula_weight         430.25
_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                90.005(2)
_cell_angle_beta                 90.002(2)
_cell_angle_gamma                89.940(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1557(9)
_cell_length_b                   7.5846(9)
_cell_length_c                   36.427(4)
_cell_measurement_temperature    273.2
_cell_volume                     1977.0(4)
_diffrn_ambient_temperature      273.2
_exptl_crystal_density_diffrn    1.445
_cod_original_formula_sum        'C10 H10 N10 O10 '
_cod_database_code               4020789
Diastereoselective dl-Hydrocoupling of Benzalacetones by Electroreduction
Naoki Kise; Yasuo Kitagishi; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 959–963; doi:10.1021/jo035280q

data_4020790
_publ_section_title
;
 Diastereoselective dl-Hydrocoupling of
 Benzalacetones by Electroreduction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1021/jo035280q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C20 H22 O2'
_chemical_formula_sum            'C20 H22 O2'
_chemical_formula_weight         294.39
_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                82.246(3)
_cell_angle_beta                 89.04(1)
_cell_angle_gamma                76.958(7)
_cell_formula_units_Z            2
_cell_length_a                   5.726(1)
_cell_length_b                   9.535(2)
_cell_length_c                   16.038(3)
_cell_measurement_temperature    296.1
_cell_volume                     845.1(3)
_exptl_crystal_density_diffrn    1.157
_cod_original_formula_sum        'C20 H22 O2 '
_cod_database_code               4020790