Generation of Endocyclic Vinyl Carbene Complexes via Gold-Catalyzed Oxidative Cyclization of Terminal Diynes: Toward Naphthoquinones and Carbazolequinones
Shu, Chao; Shi, Chong-Yang; Sun, Qing; Zhou, Bo; Li, Tian-You; He, Qiao; Lu, Xin; Liu, Rai-Shung; Ye, Long-Wu; ACS Catalysis 9 (2018) 1019–; doi:10.1021/acscatal.8b04455

data_4515510
_publ_section_title
;
 Generation of Endocyclic Vinyl Carbene Complexes via Gold-Catalyzed
 Oxidative Cyclization of Terminal Diynes: Toward Naphthoquinones and
 Carbazolequinones
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1019
_journal_paper_doi               10.1021/acscatal.8b04455
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C19 H13 N O4 S'
_chemical_formula_weight         351.36
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.117(7)
_cell_angle_beta                 75.476(7)
_cell_angle_gamma                77.243(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0423(6)
_cell_length_b                   9.2936(9)
_cell_length_c                   12.8025(6)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.7550
_cell_measurement_theta_min      4.8770
_cell_volume                     790.39(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.8401
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7819
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.8472
_diffrn_reflns_theta_max         65.8472
_diffrn_reflns_theta_min         3.570
_exptl_absorpt_coefficient_mu    2.043
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description
;
;
_exptl_crystal_F_000             364
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.4476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2156
_reflns_number_total             2398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b04455_si_002.cif
_cod_data_source_block           dgc-sg-2
_cod_original_cell_volume        790.39(12)
_cod_database_code               4515510
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60425
_shelx_hkl_checksum              22542