Transition-Metal-Free C-S Bond Formation: Synthesis of Polysubstituted Diaryl Sulfides and α-Thioarylcarbonyl Compounds.
Zou, Liang-Hua; Zhao, Cong; Li, Ping-Gui; Wang, Ying; Li, Jie; The Journal of organic chemistry 82 (2017) 12892–12898; doi:10.1021/acs.joc.7b02384

data_4033182
_publ_section_title
;
 Transition-Metal-Free C-S Bond Formation: Synthesis of Polysubstituted
 Diaryl Sulfides and \a-Thioarylcarbonyl Compounds.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12892
_journal_page_last               12898
_journal_paper_doi               10.1021/acs.joc.7b02384
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C17 H18 O2 S'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    0.226
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description
;
;
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.280
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_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.313
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2173
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02384_si_002.cif
_cod_data_source_block           20170527zlh_0m_a
_cod_depositor_comments          'Adding full bibliography for 4033182.cif.'
_cod_database_code               4033182
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              92648
_shelx_hkl_checksum              82179