Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing; Chemical science 8 (2017) 169–173; doi:10.1039/c6sc03169b

data_1543894
_publ_section_title
;
 Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed
 dehydrogenative coupling.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              169
_journal_page_last               173
_journal_paper_doi               10.1039/c6sc03169b
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C21 H14 N2 O2 S'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.35(2)
_cell_angle_beta                 96.794(16)
_cell_angle_gamma                99.101(16)
_cell_formula_units_Z            2
_cell_length_a                   4.6897(7)
_cell_length_b                   12.449(3)
_cell_length_c                   15.119(4)
_cell_measurement_temperature    150(2)
_cell_volume                     808.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3871
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        61.992
_diffrn_reflns_theta_max         61.992
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    3.066
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             358
_refine_diff_density_max         2.164
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.134
_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         2528
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.570
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1776P)^2^+1.8766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1738
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03169b2.cif
_cod_data_source_block           A
_cod_depositor_comments
;
 Adding full bibliography for 1543891--1543894.cif.

2019-03-14
Z value and formula fixed from absurd original values
                 miguel
;
_cod_original_formula_weight         71.67
_cod_original_formula_units_Z            10
_cod_original_formula_sum        'C4.40 H0 N0.20 O0.20 S0.40'
_cod_database_code               1543894
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20082