Dependence of the enantioselectivity on reversion of layer directions in cholamide inclusion compounds
Aburaya, Kazuaki; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; Chemical Communications (Cambridge, United Kingdom)  (2007) 4257–4259; doi:10.1039/b705822e

data_7102208
_publ_section_title
;
 Dependence of the enantioselectivity on reversion of layer directions in
 cholamide inclusion compounds
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   41
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4257
_journal_page_last               4259
_journal_paper_doi               10.1039/b705822e
_journal_year                    2007
_chemical_formula_moiety         'C31 H57 N O5 '
_chemical_formula_sum            'C31 H57 N O5'
_chemical_formula_weight         523.79
_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'
_audit_creation_date             2007-07-17
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.0437(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.1773(4)
_cell_length_b                   7.8453(3)
_cell_length_c                   16.2028(5)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    98.1
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.8
_cell_volume                     1479.94(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9181
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       0.096(15)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2829
_refine_ls_R_factor_gt           0.1690
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_original_formula_sum        'C31 H57 N O5 '
_cod_database_code               7102208