Stereodivergency in Catalytic Asymmetric Conjugate Addition Reactions of Glycine (Ket)imines
Hun Young Kim; Jian-Yuan Li; Sungkyung Kim; Kyungsoo Oh; Journal of the American Chemical Society 133 (2011) 20750–20753; doi:10.1021/ja2100356

data_4107268
_publ_section_title
;
 Stereodivergency in Catalytic Asymmetric Conjugate Addition Reactions of
 Glycine (Ket)imines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20750
_journal_page_last               20753
_journal_paper_doi               10.1021/ja2100356
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H26 N2 O7'
_chemical_formula_sum            'C21 H26 N2 O7'
_chemical_formula_weight         418.45
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_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
_audit_creation_date             11-10-24
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.965(3)
_cell_length_b                   11.584(4)
_cell_length_c                   26.372(10)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    150
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_cell_measurement_theta_min      3
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_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13813
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_diffrn_reflns_theta_max         25.191
_diffrn_reflns_theta_min         1.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
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_exptl_absorpt_correction_T_min  0.99
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_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       acicular
_exptl_crystal_F_000             888
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_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    none
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_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.0002005
_refine_ls_shift/su_mean         0.0000250
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.14P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_diffrn_Wilson_scale      17.95
_oxford_refine_ls_r_factor_ref   0.0448
_oxford_refine_ls_scale          0.20453(17)
_oxford_reflns_number_all        2197
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mo_11081_0m in P2(1)2(1)2(1)'
_cod_data_source_file            ja2100356_si_003.cif
_cod_data_source_block           11081
_cod_original_cell_volume        2127.6(14)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4107268