LMucko/crystallography-open-database huggingface dataset:
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020447
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C6 H6 N2 O3'
_chemical_formula_sum            'C6 H6 N2 O3'
_chemical_formula_weight         154.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                107.757(2)
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                115.075(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2232(8)
_cell_length_b                   7.5093(9)
_cell_length_c                   7.8888(9)
_cell_measurement_temperature    150(2)
_cell_volume                     335.49(7)
_exptl_crystal_density_diffrn    1.526
_cod_database_code               4020447
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020448
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H32 N2 O6'
_chemical_formula_sum            'C30 H32 N2 O6'
_chemical_formula_weight         516.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.931(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.7140(10)
_cell_length_b                   25.943(3)
_cell_length_c                   11.641(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2631.3(6)
_exptl_crystal_density_diffrn    1.304
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020448
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020449
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H18 N2 O8'
_chemical_formula_sum            'C14 H18 N2 O8'
_chemical_formula_weight         342.3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                85.164(4)
_cell_angle_beta                 88.471(4)
_cell_angle_gamma                71.878(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9720(10)
_cell_length_b                   8.1500(10)
_cell_length_c                   12.401(2)
_cell_measurement_temperature    150(2)
_cell_volume                     763.02(18)
_exptl_crystal_density_diffrn    1.49
_cod_database_code               4020449
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020450
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C32 H35 N3 O5 S1'
_chemical_formula_sum            'C32 H35 N3 O5 S'
_chemical_formula_weight         573.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.521(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.937(2)
_cell_length_b                   7.5972(9)
_cell_length_c                   16.739(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1421.7(3)
_exptl_crystal_density_diffrn    1.34
_cod_original_sg_symbol_Hall     p_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H35 N3 O5 S1'
_cod_database_code               4020450
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020451
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H16 N2 O6'
_chemical_formula_sum            'C17 H16 N2 O6'
_chemical_formula_weight         344.32
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   8.976(3)
_cell_length_b                   8.976(3)
_cell_length_c                   17.269(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1204.9(7)
_exptl_crystal_density_diffrn    1.424
_cod_database_code               4020451
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020452
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H26 N2 O6'
_chemical_formula_sum            'C24 H26 N2 O6'
_chemical_formula_weight         438.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.456(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.0599(10)
_cell_length_b                   13.7053(10)
_cell_length_c                   10.3642(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2132.7(3)
_exptl_crystal_density_diffrn    1.366
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020452
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020453
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C27 H32 N2 O6'
_chemical_formula_sum            'C27 H32 N2 O6'
_chemical_formula_weight         480.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 114.904(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.421(3)
_cell_length_b                   22.846(5)
_cell_length_c                   11.407(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2463.2(11)
_exptl_crystal_density_diffrn    1.296
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020453
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.; Journal of Organic Chemistry 70 (2005) 6369–6377; doi:10.1021/jo050827h

data_4020454
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C27 H32 N2 O6, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C29 H36 N2 O7'
_chemical_formula_weight         524.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.689(2)
_cell_length_b                   16.874(2)
_cell_length_c                   26.230(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5616.2(14)
_exptl_crystal_density_diffrn    1.241
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_database_code               4020454
Xiangshu Xiao; Mark Cushman; Journal of Organic Chemistry 70 (2005) 6496–6498; doi:10.1021/jo050831t

data_4020455
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6496
_journal_page_last               6498
_journal_paper_doi               10.1021/jo050831t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H21 N1 O7'
_chemical_formula_sum            'C21 H21 N O7'
_chemical_formula_weight         399.40
_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                 113.227(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0652(13)
_cell_length_b                   14.1943(19)
_cell_length_c                   13.049(2)
_cell_measurement_temperature    150
_cell_volume                     1883.4(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.41
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 N1 O7'
_cod_database_code               4020455
Esa T. T. Kumpulainen; Juho Helaja; Jari Koivisto; Ari M. P. Koskinen; Heidi Mansikkamäki; Kari Rissanen; Journal of Organic Chemistry 70 (2005) 6447–6453; doi:10.1021/jo050838a

data_4020456
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6447
_journal_page_last               6453
_journal_paper_doi               10.1021/jo050838a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H33 N O4'
_chemical_formula_sum            'C18 H33 N O4'
_chemical_formula_weight         327.45
_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                   9.0715(3)
_cell_length_b                   12.5510(5)
_cell_length_c                   17.8175(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2028.64(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.072
_cod_database_code               4020456
Esa T. T. Kumpulainen; Juho Helaja; Jari Koivisto; Ari M. P. Koskinen; Heidi Mansikkamäki; Kari Rissanen; Journal of Organic Chemistry 70 (2005) 6447–6453; doi:10.1021/jo050838a

data_4020457
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6447
_journal_page_last               6453
_journal_paper_doi               10.1021/jo050838a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H25 N O4'
_chemical_formula_sum            'C14 H25 N O4'
_chemical_formula_weight         271.35
_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                   6.3250(7)
_cell_length_b                   10.4854(16)
_cell_length_c                   24.049(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1594.9(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.130
_cod_database_code               4020457
Carmen Mateo; Concepción Pérez-Melero; Rafael Peláez; Manuel Medarde; Journal of Organic Chemistry 70 (2005) 6544–6547; doi:10.1021/jo0508393

data_4020458
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6544
_journal_page_last               6547
_journal_paper_doi               10.1021/jo0508393
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C44 H52 O8'
_chemical_formula_weight         708.86
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.466(2)
_cell_length_b                   13.300(3)
_cell_length_c                   12.444(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1897.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.241
_refine_ls_R_factor_obs          0.0629
_refine_ls_wR_factor_obs         0.1663
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4020458
J. Jonathan Harburn; Nigam P. Rath; Christopher D. Spilling; Journal of Organic Chemistry 70 (2005) 6398–6403; doi:10.1021/jo050846r

data_4020459
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6398
_journal_page_last               6403
_journal_paper_doi               10.1021/jo050846r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C9 H7 Br2 N O2'
_chemical_formula_weight         320.98
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.338(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8495(10)
_cell_length_b                   4.0353(3)
_cell_length_c                   14.8160(9)
_cell_measurement_temperature    213(2)
_cell_volume                     1004.50(11)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    2.122
_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 c'
_cod_database_code               4020459
J. Jonathan Harburn; Nigam P. Rath; Christopher D. Spilling; Journal of Organic Chemistry 70 (2005) 6398–6403; doi:10.1021/jo050846r

data_4020460
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6398
_journal_page_last               6403
_journal_paper_doi               10.1021/jo050846r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H12 Br4 O8'
_chemical_formula_weight         699.94
_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                   8.9454(1)
_cell_length_b                   10.6027(2)
_cell_length_c                   22.6236(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2145.74(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    2.167
_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               4020460
J. Jonathan Harburn; Nigam P. Rath; Christopher D. Spilling; Journal of Organic Chemistry 70 (2005) 6398–6403; doi:10.1021/jo050846r

data_4020461
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6398
_journal_page_last               6403
_journal_paper_doi               10.1021/jo050846r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H10 Br2 N2 O5'
_chemical_formula_weight         398.02
_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                 94.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.2555(10)
_cell_length_b                   4.66990(10)
_cell_length_c                   14.6279(4)
_cell_measurement_temperature    140(2)
_cell_volume                     2604.86(11)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    2.030
_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               4020461