Aerobic copper-catalyzed oxidative [6C+1C] annulation: an efficient route to seven-membered carbocycles
Xiao Liu; Lingjuan Zhang; Xianxiu Xu; Shan Wang; Ling Pan; Qian Zhang; Qun Liu; Chem.Commun. 50 (2014) 8764–; doi:10.1039/C4cc03095H

data_7115363
_publ_section_title
;
 Aerobic copper-catalyzed oxidative [6C+1C] annulation: an efficient route
 to seven-membered carbocycles
;
_journal_name_full               Chem.Commun.
_journal_page_first              8764
_journal_paper_doi               10.1039/C4cc03095H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C29.5 H29 N O5.5 S2'
_chemical_formula_weight         549.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.081(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.428(4)
_cell_length_b                   12.340(2)
_cell_length_c                   22.946(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6363.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.204
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1985P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2751
_refine_ls_wR_factor_ref         0.3031
_reflns_number_gt                3502
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03095h2.cif
_cod_data_source_block           qq
_cod_original_cell_volume        6363.3(19)
_cod_original_formula_sum        'C29.50 H29 N O5.50 S2'
_cod_database_code               7115363