Mechanism of Preferential Enrichment, an Unusual Enantiomeric Resolution Phenomenon Caused by Polymorphic Transition during Crystallization of Mixed Crystals Composed of Two Enantiomers
Rui Tamura; Daisuke Fujimoto; Zsolt Lepp; Kentaro Misaki; Hideyuki Miura; Hiroki Takahashi; Takanori Ushio; Tadashi Nakai; Ken Hirotsu; Journal of the American Chemical Society 124 (2002) 13139–13153; doi:10.1021/ja020454r

data_4115238
_publ_section_title
;
 Mechanism of Preferential Enrichment, an Unusual Enantiomeric Resolution
 Phenomenon Caused by Polymorphic Transition during Crystallization of
 Mixed Crystals Composed of Two Enantiomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13139
_journal_page_last               13153
_journal_paper_doi               10.1021/ja020454r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C28 H34 N2 O7 S '
_chemical_formula_sum            'C28 H34 N2 O7 S'
_chemical_formula_weight         542.65
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.310(4)
_cell_angle_beta                 83.043(5)
_cell_angle_gamma                80.410(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5805(4)
_cell_length_b                   13.1199(12)
_cell_length_c                   16.299(2)
_cell_measurement_temperature    296.1
_cell_volume                     1343.2(2)
_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    SIR92
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_exptl_absorpt_coefficient_mu    0.170
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
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_refine_ls_number_reflns         2853
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2853
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja020454r_4.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H34 N2 O7 S '
_cod_database_code               4115238