Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones.
Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin; Organic letters 19 (2017) 2430–2433; doi:10.1021/acs.orglett.7b00996

data_1545778
_publ_section_title
;
 Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via
 Weak O-Coordination: Synthesis of Chalcogenoxanthones.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2430
_journal_page_last               2433
_journal_paper_doi               10.1021/acs.orglett.7b00996
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C14 H12 O2 Se'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_beta                 107.933(3)
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_cell_length_b                   17.3909(14)
_cell_length_c                   10.0665(6)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.43
_cell_volume                     1244.92(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_theta_full        24.750
_diffrn_reflns_theta_max         24.750
_diffrn_reflns_theta_min         2.342
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Block
_exptl_crystal_F_000             584
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_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.7242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1510
_reflns_number_total             2126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b00996_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 1545778--1545779.cif.'
_cod_database_code               1545778
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.753
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_shelx_hkl_checksum              84819