Synthesis of Novel Quaternary Amino Acids Using Molybdenum-Catalyzed Asymmetric Allylic Alkylation
Barry M. Trost; Kalindi Dogra; Journal of the American Chemical Society 124 (2002) 7256–7257; doi:10.1021/ja020290e

data_4114895
_publ_section_title
;
 Synthesis of Novel Quaternary Amino Acids Using Molybdenum-Catalyzed
 Asymmetric Allylic Alkylation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7256
_journal_page_last               7257
_journal_paper_doi               10.1021/ja020290e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C20 H20 Br N O3 '
_chemical_formula_sum            'C20 H20 Br N O3'
_chemical_formula_weight         402.29
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.33(0)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.21(0)
_cell_length_b                   7.938(1)
_cell_length_c                   11.76(0)
_cell_measurement_temperature    273.1
_cell_volume                     953.52(12)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    directMethod
_diffrn_measured_fraction_theta_full 0.9669
_diffrn_measured_fraction_theta_max 0.9669
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4235
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       rhombic
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.48
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1232 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(0)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2923
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2558
_reflns_number_total             2788
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja020290e.cif
_cod_data_source_block           '_kd1742_for_Kalindi_Dogra_'
_cod_original_cell_volume        953.52(0)
_cod_original_formula_sum        'C20 H20 Br N O3 '
_cod_database_code               4114895