LMucko/crystallography-open-database huggingface dataset:
Development of Chiral (S)-Prolinol-Derived Ligands for Palladium-Catalyzed Asymmetric Allylic Alkylation: Effect of a Siloxymethyl Group on the Pyrrolidine Backbone
Youichi Tanaka; Takashi Mino; Koji Akita; Masami Sakamoto; Tsutomu Fujita; Journal of Organic Chemistry 69 (2004) 6679–6687; doi:10.1021/jo049469t

data_4021245
_publ_section_title
;
 Development of Chiral (S)-Prolinol-Derived Ligands for
 Palladium-Catalyzed Asymmetric Allylic Alkylation:
 Effect of a Siloxymethyl Group on the Pyrrolidine Backbone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6679
_journal_page_last               6687
_journal_paper_doi               10.1021/jo049469t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H29 Cl2 N O2.5 P Pd'
_chemical_formula_weight         591.79
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                64.595(3)
_cell_angle_beta                 73.545(3)
_cell_angle_gamma                80.628(3)
_cell_formula_units_Z            2
_cell_length_a                   10.400(3)
_cell_length_b                   11.376(3)
_cell_length_c                   11.875(3)
_cell_measurement_temperature    100.2
_cell_volume                     1215.7(5)
_exptl_crystal_density_diffrn    1.617
_cod_original_formula_sum        'C25 H29 Cl2 N O2.50 P Pd '
_cod_database_code               4021245
Multinuclear Calixarene Synthons with Covalently Linked Aryl-Palladium(II) Complexes
Arjan W. Kleij; Beatriz Souto; César J. Pastor; Pilar Prados; Javier de Mendoza; Journal of Organic Chemistry 69 (2004) 6394–6403; doi:10.1021/jo0494782

data_4021246
_publ_section_title
;
 Multinuclear Calixarene Synthons with Covalently
 Linked Aryl-Palladium(II) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6394
_journal_page_last               6403
_journal_paper_doi               10.1021/jo0494782
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C52 H63 Cl2 I O4'
_chemical_formula_weight         949.82
_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            8
_cell_length_a                   25.1927(7)
_cell_length_b                   12.5759(4)
_cell_length_c                   30.9084(9)
_cell_measurement_temperature    273(2)
_cell_volume                     9792.4(5)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.289
_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               4021246
Multinuclear Calixarene Synthons with Covalently Linked Aryl-Palladium(II) Complexes
Arjan W. Kleij; Beatriz Souto; César J. Pastor; Pilar Prados; Javier de Mendoza; Journal of Organic Chemistry 69 (2004) 6394–6403; doi:10.1021/jo0494782

data_4021247
_publ_section_title
;
 Multinuclear Calixarene Synthons with Covalently
 Linked Aryl-Palladium(II) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6394
_journal_page_last               6403
_journal_paper_doi               10.1021/jo0494782
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C86 H102 Cl6 I2 O6'
_chemical_formula_weight         1698.18
_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                 101.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1582(6)
_cell_length_b                   26.6443(8)
_cell_length_c                   22.1283(7)
_cell_measurement_temperature    297(2)
_cell_volume                     8767.0(5)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.287
_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               4021247
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021248
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H16 N5 O2 '
_chemical_formula_sum            'C13 H16 N5 O2'
_chemical_formula_weight         274.304
_chemical_melting_point          80.5(5)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0831(2)
_cell_length_b                   11.3917(5)
_cell_length_c                   20.0530(10)
_cell_measurement_temperature    298
_cell_volume                     1389.60(10)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.311
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '80-81' was changed to '80.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C13 H16 N5 O2 '
_cod_database_code               4021248
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021249
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H20 N7 '
_chemical_formula_sum            'C26 H20 N7'
_chemical_formula_weight         430.495
_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                 95.0885(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.54060(10)
_cell_length_b                   13.1924(3)
_cell_length_c                   25.7914(8)
_cell_measurement_temperature    298
_cell_volume                     2216.67(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.290
_refine_diff_density_rms         0.052
_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_original_formula_sum        'C26 H20 N7 '
_cod_database_code               4021249
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021250
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H16 N5 O2 '
_chemical_formula_sum            'C13 H16 N5 O2'
_chemical_formula_weight         274.304
_chemical_melting_point          80.5(5)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0831(2)
_cell_length_b                   11.3917(5)
_cell_length_c                   20.0530(10)
_cell_measurement_temperature    298
_cell_volume                     1389.60(10)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.311
_cod_duplicate_entry             4021248
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '80-81' was changed to '80.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C13 H16 N5 O2 '
_cod_database_code               4021250
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021251
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H16 N5 O2'
_chemical_formula_sum            'C13 H16 N5 O2'
_chemical_formula_weight         274.304
_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                 120.00(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3818(3)
_cell_length_b                   17.5152(9)
_cell_length_c                   12.1987(8)
_cell_measurement_temperature    298
_cell_volume                     1407.07(13)
_exptl_crystal_density_diffrn    1.334
_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_original_formula_sum        'C13 H16 N5 O2 '
_cod_database_code               4021251
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021252
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H16 Cl N5 O6 '
_chemical_formula_sum            'C13 H16 Cl N5 O6'
_chemical_formula_weight         373.76
_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                 105.3791(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6357(2)
_cell_length_b                   16.5403(5)
_cell_length_c                   13.7750(5)
_cell_measurement_temperature    298
_cell_volume                     1677.44(9)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             776
_refine_diff_density_rms         0.058
_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_original_formula_sum        'C13 H16 Cl N5 O6 '
_cod_database_code               4021252
Photolysis and Oxidation of Azidophenyl-Substituted Radicals: Delocalization in Heteroatom-Based Radicals
Paul R. Serwinski; Burak Esat; Paul M. Lahti; Yi Liao; Richard Walton; Jiang Lan; Journal of Organic Chemistry 69 (2004) 5247–5260; doi:10.1021/jo049500r

data_4021253
_publ_section_title
;
 Photolysis and Oxidation of Azidophenyl-Substituted Radicals:
 Delocalization in Heteroatom-Based Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5247
_journal_page_last               5260
_journal_paper_doi               10.1021/jo049500r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C13 H16 Cl N5 O6'
_chemical_formula_weight         373.77
_chemical_melting_point          153.5(5)
_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                 101.2831(52)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2630(6)
_cell_length_b                   13.4490(12)
_cell_length_c                   16.9580(15)
_cell_measurement_temperature    298
_cell_volume                     1624.4(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.528
_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:

'_chemical_melting_point' value '153-154' was changed to '153.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021253
Cobalt-Catalyzed Regioselective Carbocyclization Reaction of o-Iodophenyl Ketones and Aldehydes with Alkynes, Acrylates, and Acrylonitrile: A Facile Route to Indenols and Indenes
Kuo-Jui Chang; Dinesh Kumar Rayabarapu; Chien-Hong Cheng; Journal of Organic Chemistry 69 (2004) 4781–4787; doi:10.1021/jo049506g

data_4021254
_publ_section_title
;
 Cobalt-Catalyzed Regioselective Carbocyclization Reaction
 of o-Iodophenyl Ketones and Aldehydes with Alkynes,
 Acrylates, and Acrylonitrile: A Facile Route to Indenols and Indenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4781
_journal_page_last               4787
_journal_paper_doi               10.1021/jo049506g
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H14 O S'
_chemical_formula_weight         290.36
_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                 105.827(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8869(16)
_cell_length_b                   10.2778(16)
_cell_length_c                   15.520(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1517.3(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.271
_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               4021254
Derivative of α,β-Dicyanostilbene: Convenient Precursor for the Synthesis of Diphenylmaleimide Compounds, E-Z Isomerization, Crystal Structure, and Solid-State Fluorescence
Hsiu-Chih Yeh; Wei-Ching Wu; Yuh-Sheng Wen; De-Chang Dai; Juen-Kai Wang; Chin-Ti Chen; Journal of Organic Chemistry 69 (2004) 6455–6462; doi:10.1021/jo049512c

data_4021255
_publ_section_title
;
 Derivative of \a,\b-Dicyanostilbene: Convenient Precursor
 for the Synthesis of Diphenylmaleimide Compounds,
 E-Z Isomerization, Crystal Structure, and Solid-State Fluorescence
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6455
_journal_page_last               6462
_journal_paper_doi               10.1021/jo049512c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C18 H14 N2 O2'
_chemical_formula_sum            'C18 H14 N2 O2'
_chemical_formula_weight         290.31
_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                 97.83(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.907(1)
_cell_length_b                   23.189(2)
_cell_length_c                   8.020(1)
_cell_measurement_temperature    300(2)
_cell_volume                     719.8
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.339
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021255
Derivative of α,β-Dicyanostilbene: Convenient Precursor for the Synthesis of Diphenylmaleimide Compounds, E-Z Isomerization, Crystal Structure, and Solid-State Fluorescence
Hsiu-Chih Yeh; Wei-Ching Wu; Yuh-Sheng Wen; De-Chang Dai; Juen-Kai Wang; Chin-Ti Chen; Journal of Organic Chemistry 69 (2004) 6455–6462; doi:10.1021/jo049512c

data_4021256
_publ_section_title
;
 Derivative of \a,\b-Dicyanostilbene: Convenient Precursor
 for the Synthesis of Diphenylmaleimide Compounds,
 E-Z Isomerization, Crystal Structure, and Solid-State Fluorescence
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6455
_journal_page_last               6462
_journal_paper_doi               10.1021/jo049512c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H8 Br2 N2'
_chemical_formula_sum            'C16 H8 Br2 N2'
_chemical_formula_weight         388.06
_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                92.131(11)
_cell_angle_beta                 110.063(10)
_cell_angle_gamma                74.017(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9926(9)
_cell_length_b                   9.4626(12)
_cell_length_c                   10.6914(15)
_cell_measurement_temperature    295(2)
_cell_volume                     728.70(16)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.769
_cod_database_code               4021256