LMucko/crystallography-open-database huggingface dataset:
Rhodium-Catalyzed Tandem Cyclization: Formation of 1H-Indenes and 1-Alkylideneindans from Arylboronate Esters in Aqueous Media
Mark Lautens; Tzvetelina Marquardt; Journal of Organic Chemistry 69 (2004) 4607–4614; doi:10.1021/jo049722p

data_4021314
_publ_section_title
;
 Rhodium-Catalyzed Tandem Cyclization:
 Formation of 1H-Indenes and 1-Alkylideneindans
 from Arylboronate Esters in Aqueous Media
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4607
_journal_page_last               4614
_journal_paper_doi               10.1021/jo049722p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H32 O4'
_chemical_formula_sum            'C28 H32 O4'
_chemical_formula_weight         432.54
_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                 93.480(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9163(8)
_cell_length_b                   6.0539(3)
_cell_length_c                   40.340(2)
_cell_measurement_temperature    150(1)
_cell_volume                     4854.9(4)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.184
_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_database_code               4021314
Novel Synthetic Route to Octasubstituted Naphthalenes from Four Alkynes and One Olefin Unit via Zirconacyclopentadienes and 1,2-Diiodo-3,4,5,6-tetraalkylbenzene
Xin Zhou; Zhiping Li; Hui Wang; Masanori Kitamura; Ken-ichiro Kanno; Kiyohiko Nakajima; Tamotsu Takahashi; Journal of Organic Chemistry 69 (2004) 4559–4562; doi:10.1021/jo0497297

data_4021315
_publ_section_title
;
 Novel Synthetic Route to Octasubstituted Naphthalenes
 from Four Alkynes and One Olefin Unit via
 Zirconacyclopentadienes and 1,2-Diiodo-3,4,5,6-tetraalkylbenzene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4559
_journal_page_last               4562
_journal_paper_doi               10.1021/jo0497297
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C42 H40 '
_chemical_formula_sum            'C42 H40'
_chemical_formula_weight         544.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.244(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.368(2)
_cell_length_b                   18.072(2)
_cell_length_c                   12.858(2)
_cell_measurement_temperature    298.2
_cell_volume                     3221.3(7)
_exptl_crystal_density_diffrn    1.123
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021315
Syntheses of Core-Modified Corroles by Three Different [3 + 1] Methodologies
Jeyaraman Sankar; Harapriya Rath; Viswanathan PrabhuRaja; Tavarekere K. Chandrashekar; Jagadese J. Vittal; Journal of Organic Chemistry 69 (2004) 5135–5138; doi:10.1021/jo0497398

data_4021316
_publ_section_title
;
 Syntheses of Core-Modified Corroles by
 Three Different [3 + 1] Methodologies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5135
_journal_page_last               5138
_journal_paper_doi               10.1021/jo0497398
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C37 H27 F6 N3 O5'
_chemical_formula_weight         707.62
_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                 94.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0495(10)
_cell_length_b                   17.7082(16)
_cell_length_c                   34.093(3)
_cell_measurement_temperature    223(2)
_cell_volume                     6650.6(10)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.413
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'mnoclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021316
Formation and Electrochemical Properties of a 1,4-Diphosphafulvene Including Formal Dimerization of Phosphaallene
Shigekazu Ito; Satoshi Sekiguchi; Masaaki Yoshifuji; Journal of Organic Chemistry 69 (2004) 4181–4184; doi:10.1021/jo0497407

data_4021317
_publ_section_title
;
 Formation and Electrochemical Properties of a
 1,4-Diphosphafulvene Including Formal Dimerization of Phosphaallene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4181
_journal_page_last               4184
_journal_paper_doi               10.1021/jo0497407
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C52 H70 P2 '
_chemical_formula_sum            'C52 H70 P2'
_chemical_formula_weight         757.07
_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                94.555(2)
_cell_angle_beta                 98.240(7)
_cell_angle_gamma                86.228(6)
_cell_formula_units_Z            2
_cell_length_a                   14.164(1)
_cell_length_b                   14.876(2)
_cell_length_c                   11.034(2)
_cell_measurement_temperature    130
_cell_volume                     2290.1(5)
_exptl_crystal_density_diffrn    1.098
_cod_original_formula_sum        'C52 H70 P2 '
_cod_database_code               4021317
Formation and Electrochemical Properties of a 1,4-Diphosphafulvene Including Formal Dimerization of Phosphaallene
Shigekazu Ito; Satoshi Sekiguchi; Masaaki Yoshifuji; Journal of Organic Chemistry 69 (2004) 4181–4184; doi:10.1021/jo0497407

data_4021318
_publ_section_title
;
 Formation and Electrochemical Properties of a
 1,4-Diphosphafulvene Including Formal Dimerization of Phosphaallene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4181
_journal_page_last               4184
_journal_paper_doi               10.1021/jo0497407
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H37 O P'
_chemical_formula_weight         408.56
_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                95.576(8)
_cell_angle_beta                 107.335(3)
_cell_angle_gamma                97.55(1)
_cell_formula_units_Z            2
_cell_length_a                   9.981(2)
_cell_length_b                   14.312(1)
_cell_length_c                   9.137(2)
_cell_measurement_temperature    120
_cell_volume                     1222.4(3)
_exptl_crystal_density_diffrn    1.110
_cod_original_formula_sum        'C27 H37 O P '
_cod_database_code               4021318
A Practical Total Synthesis of Hapalosin, a 12-Membered Cyclic Depsipeptide with Multidrug Resistance-Reversing Activity, by Employing Improved Segment Coupling and Macrolactonization
Claudio Palomo; Mikel Oiarbide; Jesús M. García; Alberto González; Raquel Pazos; José M. Odriozola; Patricia Bañuelos; Mónica Tello; Anthony Linden; Journal of Organic Chemistry 69 (2004) 4126–4134; doi:10.1021/jo0497499

data_4021319
_publ_section_title
;
 A Practical Total Synthesis of Hapalosin,
 a 12-Membered Cyclic Depsipeptide with Multidrug
 Resistance-Reversing Activity, by Employing
 Improved Segment Coupling and Macrolactonization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4126
_journal_page_last               4134
_journal_paper_doi               10.1021/jo0497499
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H47 N O2 Si '
_chemical_formula_sum            'C28 H47 N O2 Si'
_chemical_formula_weight         457.76
_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                90.0
_cell_angle_beta                 106.5119(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.9559(1)
_cell_length_b                   11.1704(1)
_cell_length_c                   11.6369(1)
_cell_measurement_temperature    160(1)
_cell_volume                     1365.41(2)
_diffrn_ambient_temperature      160(1)
_exptl_crystal_density_diffrn    1.113
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C28 H47 N O2 Si '
_cod_database_code               4021319
A Practical Total Synthesis of Hapalosin, a 12-Membered Cyclic Depsipeptide with Multidrug Resistance-Reversing Activity, by Employing Improved Segment Coupling and Macrolactonization
Claudio Palomo; Mikel Oiarbide; Jesús M. García; Alberto González; Raquel Pazos; José M. Odriozola; Patricia Bañuelos; Mónica Tello; Anthony Linden; Journal of Organic Chemistry 69 (2004) 4126–4134; doi:10.1021/jo0497499

data_4021320
_publ_section_title
;
 A Practical Total Synthesis of Hapalosin,
 a 12-Membered Cyclic Depsipeptide with Multidrug
 Resistance-Reversing Activity, by Employing
 Improved Segment Coupling and Macrolactonization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4126
_journal_page_last               4134
_journal_paper_doi               10.1021/jo0497499
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C23 H45 N O3 Si'
_chemical_formula_sum            'C23 H45 N O3 Si'
_chemical_formula_weight         411.69
_chemical_melting_point          343
_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                 94.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8587(6)
_cell_length_b                   7.3037(5)
_cell_length_c                   15.8060(12)
_cell_measurement_temperature    160(1)
_cell_volume                     1250.36(15)
_diffrn_ambient_temperature      160(1)
_exptl_crystal_density_diffrn    1.093
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021320
A Facile Three-Component One-Pot Synthesis of Structurally Constrained Tetrahydrofurans That Are t-RNA Synthetase Inhibitor Analogues
Chong-Dao Lu; Zhi-Yong Chen; Hui Liu; Wen-Hao Hu; Ai-Qiao Mi; Michael P. Doyle; Journal of Organic Chemistry 69 (2004) 4856–4859; doi:10.1021/jo0497508

data_4021321
_publ_section_title
;
 A Facile Three-Component One-Pot Synthesis
 of Structurally Constrained Tetrahydrofurans That Are
 t-RNA Synthetase Inhibitor Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4856
_journal_page_last               4859
_journal_paper_doi               10.1021/jo0497508
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H15 Cl2 N O5'
_chemical_formula_weight         492.29
_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                84.03(2)
_cell_angle_beta                 79.12(2)
_cell_angle_gamma                81.20(1)
_cell_formula_units_Z            2
_cell_length_a                   7.248(1)
_cell_length_b                   9.710(2)
_cell_length_c                   16.204(3)
_cell_measurement_temperature    288(2)
_cell_volume                     1103.4(3)
_diffrn_ambient_temperature      288(2)
_exptl_crystal_density_diffrn    1.482
_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               4021321
A Facile Three-Component One-Pot Synthesis of Structurally Constrained Tetrahydrofurans That Are t-RNA Synthetase Inhibitor Analogues
Chong-Dao Lu; Zhi-Yong Chen; Hui Liu; Wen-Hao Hu; Ai-Qiao Mi; Michael P. Doyle; Journal of Organic Chemistry 69 (2004) 4856–4859; doi:10.1021/jo0497508

data_4021322
_publ_section_title
;
 A Facile Three-Component One-Pot Synthesis
 of Structurally Constrained Tetrahydrofurans That Are
 t-RNA Synthetase Inhibitor Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4856
_journal_page_last               4859
_journal_paper_doi               10.1021/jo0497508
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H17 Cl2 N O4'
_chemical_formula_weight         478.31
_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                   14.980(2)
_cell_length_b                   12.115(2)
_cell_length_c                   24.997(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4536.5(12)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.401
_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               4021322
A Facile Three-Component One-Pot Synthesis of Structurally Constrained Tetrahydrofurans That Are t-RNA Synthetase Inhibitor Analogues
Chong-Dao Lu; Zhi-Yong Chen; Hui Liu; Wen-Hao Hu; Ai-Qiao Mi; Michael P. Doyle; Journal of Organic Chemistry 69 (2004) 4856–4859; doi:10.1021/jo0497508

data_4021323
_publ_section_title
;
 A Facile Three-Component One-Pot Synthesis
 of Structurally Constrained Tetrahydrofurans That Are
 t-RNA Synthetase Inhibitor Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4856
_journal_page_last               4859
_journal_paper_doi               10.1021/jo0497508
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H17 N O5'
_chemical_formula_weight         423.41
_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                 94.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.462(2)
_cell_length_b                   7.794(2)
_cell_length_c                   25.620(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2081.6(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.351
_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               4021323
Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and Application to the Formation of Stereogenic Quaternary Carbon Centers
Jason W. J. Kennedy; Dennis G. Hall; Journal of Organic Chemistry 69 (2004) 4412–4428; doi:10.1021/jo049773m

data_4021324
_publ_section_title
;
 Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and
 Application to the Formation of Stereogenic Quaternary Carbon Centers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4412
_journal_page_last               4428
_journal_paper_doi               10.1021/jo049773m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C32 H45 B O4'
_chemical_formula_weight         504.49
_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                   10.9195(14)
_cell_length_b                   14.2580(18)
_cell_length_c                   19.034(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2963.4(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.131
_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               4021324
Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and Application to the Formation of Stereogenic Quaternary Carbon Centers
Jason W. J. Kennedy; Dennis G. Hall; Journal of Organic Chemistry 69 (2004) 4412–4428; doi:10.1021/jo049773m

data_4021325
_publ_section_title
;
 Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and
 Application to the Formation of Stereogenic Quaternary Carbon Centers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4412
_journal_page_last               4428
_journal_paper_doi               10.1021/jo049773m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H24 O3'
_chemical_formula_weight         276.36
_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                   12.3717(11)
_cell_length_b                   7.7720(7)
_cell_length_c                   32.821(3)
_cell_measurement_temperature    193(2)
_cell_volume                     3155.8(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.163
_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               4021325
Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and Application to the Formation of Stereogenic Quaternary Carbon Centers
Jason W. J. Kennedy; Dennis G. Hall; Journal of Organic Chemistry 69 (2004) 4412–4428; doi:10.1021/jo049773m

data_4021326
_publ_section_title
;
 Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and
 Application to the Formation of Stereogenic Quaternary Carbon Centers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4412
_journal_page_last               4428
_journal_paper_doi               10.1021/jo049773m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H15 N O4'
_chemical_formula_weight         309.31
_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                 98.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6632(13)
_cell_length_b                   9.8807(9)
_cell_length_c                   22.901(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3057.8(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.344
_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_database_code               4021326