Aerobic Oxidations of C602- in the Presence of PhCN and PhCH2CN: Oxygenation versus Dehydrogenation Reactions
Hui-Lei Hou; Xiang Gao; Journal of Organic Chemistry 77 (2012) 2553–2558; doi:10.1021/jo202616j

data_4027041
_publ_section_title
;
 Aerobic Oxidations of C602- in the Presence of PhCN and PhCH2CN:
 Oxygenation versus Dehydrogenation Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2553
_journal_page_last               2558
_journal_paper_doi               10.1021/jo202616j
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C69 H5 N S4'
_chemical_formula_weight         975.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.1580(10)
_cell_angle_beta                 97.3430(10)
_cell_angle_gamma                104.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9728(8)
_cell_length_b                   13.2397(10)
_cell_length_c                   15.0024(11)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.31
_cell_volume                     1894.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10619
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0960P)^2^+1.0908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                5607
_reflns_number_total             7418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202616j_si_002.cif
_cod_data_source_block           1
_cod_database_code               4027041