LMucko/crystallography-open-database huggingface dataset:
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol to Promote [4+4] Dimerization
Chaomin Li; John A. Porco, Jr.; Journal of Organic Chemistry 70 (2005) 6053–6065; doi:10.1021/jo050897o

data_4020475
_publ_section_title
;
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol
to Promote [4+4] Dimerization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.36
_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                 96.259(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.256(6)
_cell_length_b                   7.118(5)
_cell_length_c                   14.087(11)
_cell_measurement_temperature    125(2)
_cell_volume                     823.0(10)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.567
_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               4020475
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol to Promote [4+4] Dimerization
Chaomin Li; John A. Porco, Jr.; Journal of Organic Chemistry 70 (2005) 6053–6065; doi:10.1021/jo050897o

data_4020476
_publ_section_title
;
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol
to Promote [4+4] Dimerization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C34 H26 Br2 O11'
_chemical_formula_weight         770.37
_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                   8.0070(16)
_cell_length_b                   10.307(2)
_cell_length_c                   41.274(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3406.4(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.502
_cod_database_code               4020476
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol to Promote [4+4] Dimerization
Chaomin Li; John A. Porco, Jr.; Journal of Organic Chemistry 70 (2005) 6053–6065; doi:10.1021/jo050897o

data_4020477
_publ_section_title
;
Synthesis of the Epoxyquinol Dimer RKB-3564 D: Utilization of an Alkoxysilanol
to Promote [4+4] Dimerization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C27 H33 Cl3 O8 Si'
_chemical_formula_weight         619.97
_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                 114.959(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3118(12)
_cell_length_b                   7.8572(7)
_cell_length_c                   14.4216(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1470.3(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      0
_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_original_formula_sum        'C27 Cl3 H33 O8 Si'
_cod_database_code               4020477
Chaomin Li; John A. Porco, Jr.; Journal of Organic Chemistry 70 (2005) 6053–6065; doi:10.1021/jo050897o

data_4020478
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C27 H26 O7'
_chemical_formula_weight         462.48
_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                   10.216(2)
_cell_length_b                   11.299(2)
_cell_length_c                   19.715(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2275.7(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.350
_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        'C20 H18 O7, C7 H8'
_cod_database_code               4020478
Synthesis of New 1,3-Oxaphosphorinanium Salts. Stereochemistry of Hydroxide-Induced Displacement of Methoxide Ion
Susana López-Cortina; Danute I. Basiulis; Kenneth L. Marsi; Miguel Angel Muñoz-Hernández; Mario Ordoñez; Mario Fernández-Zertuche; Journal of Organic Chemistry 70 (2005) 7473–7478; doi:10.1021/jo050901w

data_4020479
_publ_section_title
;
 Synthesis of New 1,3-Oxaphosphorinanium Salts.
 Stereochemistry of Hydroxide-Induced Displacement
 of Methoxide Ion
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7473
_journal_page_last               7478
_journal_paper_doi               10.1021/jo050901w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C13 H19 O2 P'
_chemical_formula_weight         238.25
_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                 93.828(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.609(2)
_cell_length_b                   14.989(3)
_cell_length_c                   7.1860(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1247.6(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.268
_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               4020479
DABCO-Catalyzed Reaction of α-Halo Carbonyl Compounds with Dimethyl Acetylenedicarboxylate: A Novel Method for the Preparation of Polysubstituted Furans and Highly Functionalized 2H-Pyrans
Mingjin Fan; Zeyi Yan; Weimin Liu; Yongmin Liang; Journal of Organic Chemistry 70 (2005) 8204–8207; doi:10.1021/jo050903g

data_4020480
_publ_section_title
;
 DABCO-Catalyzed Reaction of \a-Halo Carbonyl Compounds
 with Dimethyl Acetylenedicarboxylate:
 A Novel Method for the Preparation of Polysubstituted
 Furans and Highly Functionalized 2H-Pyrans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8204
_journal_page_last               8207
_journal_paper_doi               10.1021/jo050903g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C14 H12 O5'
_chemical_formula_weight         260.24
_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                 97.916(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.698(2)
_cell_length_b                   11.720(1)
_cell_length_c                   7.3105(7)
_cell_measurement_temperature    290(2)
_cell_volume                     1247.3(2)
_diffrn_ambient_temperature      290(2)
_exptl_crystal_density_diffrn    1.386
_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               4020480
DABCO-Catalyzed Reaction of α-Halo Carbonyl Compounds with Dimethyl Acetylenedicarboxylate: A Novel Method for the Preparation of Polysubstituted Furans and Highly Functionalized 2H-Pyrans
Mingjin Fan; Zeyi Yan; Weimin Liu; Yongmin Liang; Journal of Organic Chemistry 70 (2005) 8204–8207; doi:10.1021/jo050903g

data_4020481
_publ_section_title
;
 DABCO-Catalyzed Reaction of \a-Halo Carbonyl Compounds
 with Dimethyl Acetylenedicarboxylate:
 A Novel Method for the Preparation of Polysubstituted
 Furans and Highly Functionalized 2H-Pyrans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8204
_journal_page_last               8207
_journal_paper_doi               10.1021/jo050903g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H22 O6'
_chemical_formula_weight         406.42
_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                 96.801(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.468(2)
_cell_length_b                   19.811(5)
_cell_length_c                   14.249(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2093.2(10)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.290
_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               4020481
Jye-Shane Yang; Yan-Duo Lin; Ya-Ho Chang; Shin-Shin Wang; Journal of Organic Chemistry 70 (2005) 6066–6073; doi:10.1021/jo0509049

data_4020482
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C25 H21 N3'
_chemical_formula_weight         363.45
_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                   5.7312(3)
_cell_length_b                   8.9039(5)
_cell_length_c                   37.933(2)
_cell_measurement_temperature    294(2)
_cell_volume                     1935.74(19)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.247
_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               4020482
Jye-Shane Yang; Yan-Duo Lin; Ya-Ho Chang; Shin-Shin Wang; Journal of Organic Chemistry 70 (2005) 6066–6073; doi:10.1021/jo0509049

data_4020483
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H17 N3'
_chemical_formula_weight         275.35
_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                 97.140(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0747(12)
_cell_length_b                   14.7392(18)
_cell_length_c                   10.1360(12)
_cell_measurement_temperature    297(2)
_cell_volume                     1493.5(3)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.225
_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               4020483
Jye-Shane Yang; Yan-Duo Lin; Ya-Ho Chang; Shin-Shin Wang; Journal of Organic Chemistry 70 (2005) 6066–6073; doi:10.1021/jo0509049

data_4020484
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H18.5 Cl2 N3.5 Zn'
_chemical_formula_weight         432.14
_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                 99.261(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7371(7)
_cell_length_b                   8.9665(5)
_cell_length_c                   32.7695(17)
_cell_measurement_temperature    295(2)
_cell_volume                     3983.7(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.441
_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      'C 2/c'
_cod_original_formula_sum        'C19 H18.50 Cl2 N3.50 Zn'
_cod_database_code               4020484
Jye-Shane Yang; Yan-Duo Lin; Ya-Ho Chang; Shin-Shin Wang; Journal of Organic Chemistry 70 (2005) 6066–6073; doi:10.1021/jo0509049

data_4020485
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C27 H23 N'
_chemical_formula_weight         361.46
_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                 92.800(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9367(7)
_cell_length_b                   5.8108(4)
_cell_length_c                   19.5331(15)
_cell_measurement_temperature    297(2)
_cell_volume                     1013.13(13)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.185
_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               4020485
Asymmetric Halo-Mannich-Type Reaction Provides Access to Pyrrolidines and -Proline Derivatives
Cody Timmons; Li Guo; Junying Liu; John F. Cannon; Guigen Li; Journal of Organic Chemistry 70 (2005) 7634–7639; doi:10.1021/jo0509051

data_4020486
_publ_section_title
;
 Asymmetric Halo-Mannich-Type Reaction Provides
 Access to Pyrrolidines and -Proline Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7634
_journal_page_last               7639
_journal_paper_doi               10.1021/jo0509051
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H26 N2 O5 S'
_chemical_formula_weight         490.56
_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                 115.029(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8987(9)
_cell_length_b                   15.5092(10)
_cell_length_c                   13.2871(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2408.5(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.353
_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               4020486
Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 6. Studies of the Hydrogen-Bond Association of Cyclo[(2-methylamino-4,7-dimethoxyindan-2-carboxylic acid) (2-amino-4,7-dimethoxyindan-2-carboxylic acid)]
Robin A. Weatherhead-Kloster; Hugh D. Selby; Walter B. Miller III; Eugene A. Mash; Journal of Organic Chemistry 70 (2005) 8693–8702; doi:10.1021/jo0509096

data_4020487
_publ_section_title
;
 Organic Crystal Engineering with 1,4-Piperazine-2,5-diones.
 6. Studies of the Hydrogen-Bond Association of
 Cyclo[(2-methylamino-4,7-dimethoxyindan-2-carboxylic acid)
 (2-amino-4,7-dimethoxyindan-2-carboxylic acid)]
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8693
_journal_page_last               8702
_journal_paper_doi               10.1021/jo0509096
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H28 N2 O6'
_chemical_formula_sum            'C25 H28 N2 O6'
_chemical_formula_weight         452.49
_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                 105.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.118(3)
_cell_length_b                   12.253(3)
_cell_length_c                   10.721(2)
_cell_measurement_temperature    170(2)
_cell_volume                     2166.4(7)
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_specimen_support 'glass fiber'
_exptl_crystal_density_diffrn    1.387
_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               4020487