Ir-Catalyzed Asymmetric Total Synthesis of (-)-Communesin F.
Liang, Xiao; Zhang, Tian-Yuan; Zeng, Xue-Yi; Zheng, Yu; Wei, Kun; Yang, Yu-Rong; Journal of the American Chemical Society 139 (2017) 3364–3367; doi:10.1021/jacs.7b00854

data_4125477
_publ_section_title
;
 Ir-Catalyzed Asymmetric Total Synthesis of (-)-Communesin F.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3364
_journal_page_last               3367
_journal_paper_doi               10.1021/jacs.7b00854
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C32 H33 Br N2 O4 S'
_chemical_formula_weight         621.57
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.557(2)
_cell_length_b                   11.967(2)
_cell_length_c                   23.185(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2929.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28802
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7221
_exptl_absorpt_correction_T_min  0.4737
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                6802
_reflns_number_total             8081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b00854_si_002.cif
_cod_data_source_block           mo_az1127_0m
_cod_depositor_comments
'Adding full bibliography for 4125476--4125477.cif.'
_cod_database_code               4125477