Electrooxidative double C-H/C-H coupling of phenols with 3-phenylbenzothiophenes: facile access to benzothiophene derivatives.
Yue, Yuanyuan; Chao, Junli; Wang, Zhiyue; Yang, Yan; Ye, Yaqing; Sun, Chunying; Guo, Xiaohui; Liu, Jianming; Organic & biomolecular chemistry 19 (2021) 7156–7160; doi:10.1039/d1ob01208h

data_7158210
_publ_section_title
;
 Electrooxidative double C-H/C-H coupling of phenols with
 3-phenylbenzothiophenes: facile access to benzothiophene derivatives.
;
_journal_issue                   33
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7156
_journal_page_last               7160
_journal_paper_doi               10.1039/d1ob01208h
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C35 H24 O2 S2'
_chemical_formula_weight         540.70
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2144(2)
_cell_length_b                   15.9350(5)
_cell_length_c                   17.0604(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2776.86(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8480
_diffrn_reflns_theta_full        72.28
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.975
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1631P)^2^+12.0189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                4289
_reflns_number_total             5014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob01208h2.cif
_cod_data_source_block           wzy-20190517
_cod_depositor_comments
;
          Adding full bibliography for 7158210.cif.

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.69 H1.85 N0 O0.15 S0.15'
_cod_original_formula_weight         41.59
_cod_original_formula_units_Z            52
_cod_database_code               7158210