An Enantioselective Cascade for Simultaneous Generation of Five Quaternary Stereocenters from Fully Substituted Enones
Yang, Shu-Mei; Ganapuram, Madhusudhan Reddy; Wang, Tzu-Ping; Yeh, Yu-Sheng; Wang, Min; Lin, Wenwei; Chem. Commun.  (2017) –; doi:10.1039/C7CC03995F

data_7120282
_publ_section_title
;
 An Enantioselective Cascade for Simultaneous Generation of Five
 Quaternary Stereocenters from Fully Substituted Enones
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03995F
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H18 Br Cl F3 N O7'
_chemical_formula_sum            'C30 H18 Br Cl F3 N O7'
_chemical_formula_weight         676.81
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-07 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   11.2302(2)
_cell_length_b                   11.2302(2)
_cell_length_c                   76.8595(16)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      4.03
_cell_volume                     8394.7(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            75593
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.3731
_exptl_absorpt_correction_T_min  0.2485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+5.8946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                9878
_reflns_number_total             9949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03995f2.cif
_cod_data_source_block           cu_ntnu_a
_cod_database_code               7120282