LMucko/crystallography-open-database huggingface dataset:
Phase Transfer Catalysis (PTC) Sulfanylation of Some 2-Methylsulfinyl-Cyclanones
Blanka Wladislaw; Mauro Alves Bueno; Liliana Marzorati; Claudio Di Vitta; Júlio Zukerman-Schpector; Journal of Organic Chemistry 69 (2004) 9296–9298; doi:10.1021/jo048751x

data_4021077
_publ_section_title
;
 Phase Transfer Catalysis (PTC) Sulfanylation of Some
 2-Methylsulfinyl-Cyclanones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9296
_journal_page_last               9298
_journal_paper_doi               10.1021/jo048751x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H18 O2 S2'
_chemical_formula_sum            'C14 H18 O2 S2'
_chemical_formula_weight         282.42
_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                 91.574(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1989(9)
_cell_length_b                   19.486(2)
_cell_length_c                   10.169(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1426.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.316
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021077
Stereoselective Access to the Versatile 4-Aminohex-5-ene-1,2,3-triol Pattern
Tahar Ayad; Vanessa Faugeroux; Yves Génisson; Chantal André; Michel Baltas; Liliane Gorrichon; Journal of Organic Chemistry 69 (2004) 8775–8779; doi:10.1021/jo048766v

data_4021078
_publ_section_title
;
 Stereoselective Access to the Versatile 4-Aminohex-5-ene-1,2,3-triol
 Pattern
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8775
_journal_page_last               8779
_journal_paper_doi               10.1021/jo048766v
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H17.5 N0.5 O2 Si0.5'
_chemical_formula_weight         250.84
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.916(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.977(3)
_cell_length_b                   7.4394(9)
_cell_length_c                   18.917(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2868.8(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.162
_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'
_cod_original_formula_sum        'C15 H17.50 N0.50 O2 Si0.50'
_cod_database_code               4021078
Stereoselective Access to the Versatile 4-Aminohex-5-ene-1,2,3-triol Pattern
Tahar Ayad; Vanessa Faugeroux; Yves Génisson; Chantal André; Michel Baltas; Liliane Gorrichon; Journal of Organic Chemistry 69 (2004) 8775–8779; doi:10.1021/jo048766v

data_4021079
_publ_section_title
;
 Stereoselective Access to the Versatile 4-Aminohex-5-ene-1,2,3-triol
 Pattern
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8775
_journal_page_last               8779
_journal_paper_doi               10.1021/jo048766v
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C37 H41 N O4 Si'
_chemical_formula_weight         591.80
_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                   9.9182(11)
_cell_length_b                   17.1284(19)
_cell_length_c                   19.558(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3322.6(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.183
_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               4021079
7-Trifluoromethylquinoline-Functionalized Luminescent Photochromic Spiropyran with the Stable Merocyanine Species Both in Solution and in the Solid State
Xuefeng Guo; Yucheng Zhou; Deqing Zhang; Bing Yin; Zhiliang Liu; Caiming Liu; Zhengliang Lu; Yuanhe Huang; Daoben Zhu; Journal of Organic Chemistry 69 (2004) 8924–8931; doi:10.1021/jo0487799

data_4021080
_publ_section_title
;
 7-Trifluoromethylquinoline-Functionalized Luminescent
 Photochromic Spiropyran with the Stable
 Merocyanine Species Both in Solution and in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo0487799
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H19 F3 N2 O'
_chemical_formula_weight         396.40
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.307(2)
_cell_length_b                   6.9899(14)
_cell_length_c                   12.560(3)
_cell_measurement_temperature    293(2)
_cell_volume                     959.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.373
_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/m'
_cod_database_code               4021080
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021081
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C29 H28 Br2 Ni P2'
_chemical_formula_weight         656.98
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0346(15)
_cell_length_b                   15.629(3)
_cell_length_c                   19.666(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2776.8(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.572
_refine_ls_R_factor_obs          0.0444
_refine_ls_wR_factor_obs         0.0865
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4021081
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021082
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C30 H30 Cl4 P2 Pd'
_chemical_formula_weight         700.68
_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                94.89(2)
_cell_angle_beta                 100.46(2)
_cell_angle_gamma                108.139(6)
_cell_formula_units_Z            2
_cell_length_a                   10.633(7)
_cell_length_b                   11.279(6)
_cell_length_c                   13.865(12)
_cell_measurement_temperature    295(2)
_cell_volume                     1536.0(19)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.515
_refine_ls_R_factor_obs          0.0532
_refine_ls_wR_factor_obs         0.1393
_cod_database_code               4021082
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021083
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22.5 H22 Cl3 P Pd S'
_chemical_formula_weight         568.18
_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                 92.512(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.846(2)
_cell_length_b                   13.814(3)
_cell_length_c                   15.218(4)
_cell_measurement_temperature    143(1)
_cell_volume                     2277.9(9)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.657
_refine_ls_R_factor_obs          0.0632
_refine_ls_wR_factor_obs         0.1016
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22.50 H22 Cl3 P Pd S'
_cod_database_code               4021083
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021084
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C31 H39 Cl2 P Pd S'
_chemical_formula_weight         651.95
_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                 101.606(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.030(3)
_cell_length_b                   11.623(2)
_cell_length_c                   15.988(3)
_cell_measurement_temperature    143(1)
_cell_volume                     3099.7(10)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.397
_refine_ls_R_factor_obs          0.0543
_refine_ls_wR_factor_obs         0.1362
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021084
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021085
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H29 Cl2 P Pd S'
_chemical_formula_weight         581.82
_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                 95.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.413(4)
_cell_length_b                   7.964(2)
_cell_length_c                   34.564(8)
_cell_measurement_temperature    143(1)
_cell_volume                     5045.4(20)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.532
_refine_ls_R_factor_obs          0.0345
_refine_ls_wR_factor_obs         0.1006
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021085
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021086
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H27 Cl2 P Pd S'
_chemical_formula_weight         567.80
_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                 101.117(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5511(7)
_cell_length_b                   17.748(1)
_cell_length_c                   14.4104(10)
_cell_measurement_temperature    143(1)
_cell_volume                     2396.9(3)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.573
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021086
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021087
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H23 Cl2 P Pd S'
_chemical_formula_weight         491.70
_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                 93.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7172(5)
_cell_length_b                   15.4100(9)
_cell_length_c                   15.2540(10)
_cell_measurement_temperature    143(1)
_cell_volume                     2044.7(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.597
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021087
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021088
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C34 H36 F6 P Pd S Sb'
_chemical_formula_weight         849.81
_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                 95.01
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2383(4)
_cell_length_b                   26.2045(9)
_cell_length_c                   11.5745(4)
_cell_measurement_temperature    143(1)
_cell_volume                     3395.6(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.662
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021088
Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Gary A. Molander; Jason P. Burke; Patrick J. Carroll; Journal of Organic Chemistry 69 (2004) 8062–8069; doi:10.1021/jo048782s

data_4021089
_publ_section_title
;
 Synthesis and Application of Chiral Cyclopropane-Based Ligands
 in Palladium-Catalyzed Allylic Alkylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/jo048782s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H12 Br I O2'
_chemical_formula_weight         395.03
_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                105.979(2)
_cell_angle_beta                 108.666(2)
_cell_angle_gamma                100.361(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8323(11)
_cell_length_b                   9.0392(11)
_cell_length_c                   10.8216(16)
_cell_measurement_temperature    143(1)
_cell_volume                     666.92(16)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.967
_cod_database_code               4021089
Synthesis of 3-Acyl-1-alkyl-2-alkylseleno-1-cyclobutene Using Alkyneselenolate
Mamoru Koketsu; Kayo Mizutani; Tomoko Ogawa; Ayako Takahashi; Hideharu Ishihara; Journal of Organic Chemistry 69 (2004) 8938–8941; doi:10.1021/jo048787p

data_4021090
_publ_section_title
;
 Synthesis of 3-Acyl-1-alkyl-2-alkylseleno-1-cyclobutene
 Using Alkyneselenolate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8938
_journal_page_last               8941
_journal_paper_doi               10.1021/jo048787p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H14 O2 Se'
_chemical_formula_sum            'C14 H14 O2 Se'
_chemical_formula_weight         293.21
_chemical_melting_point          319.6(5)
_chemical_name_common            2-acetylseleno-1-cyclobutene
_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                92.734(5)
_cell_angle_beta                 93.487(5)
_cell_angle_gamma                102.621(5)
_cell_formula_units_Z            2
_cell_length_a                   5.2028(5)
_cell_length_b                   10.2125(10)
_cell_length_c                   12.6261(13)
_cell_measurement_temperature    190(2)
_cell_volume                     652.17(11)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.493
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '46.0-47.0C' was changed to
'319.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_database_code               4021090