Catalytic Enantioselective Synthesis of Flavanones and Chromanones
Margaret M. Biddle; Michael Lin; Karl A. Scheidt; Journal of the American Chemical Society 129 (2007) 3830–3831; doi:10.1021/ja070394v

data_4109277
_publ_section_title
;
 Catalytic Enantioselective Synthesis of Flavanones and Chromanones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3830
_journal_page_last               3831
_journal_paper_doi               10.1021/ja070394v
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C20 H19 Br O4'
_chemical_formula_weight         403.26
_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                110.2100(10)
_cell_angle_beta                 92.9470(10)
_cell_angle_gamma                112.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7113(6)
_cell_length_b                   10.0700(6)
_cell_length_c                   11.5182(7)
_cell_measurement_temperature    153(2)
_cell_volume                     956.91(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8809
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.168
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             412
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.1105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3955
_reflns_number_total             4435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070394vsi20070118_033917.cif
_cod_data_source_block           Biddle1
_cod_database_code               4109277