Excellent enantio-selective enclathration of (2R,3S)-3-methyl-2-pentanol in channel-like cavity of 3-epideoxycholic acid, interpreted by the four-location model for chiral recognition
Kato, Kazuaki; Aburaya, Kazuaki; Miyake, Yasuhito; Sada, Kazuki; Tohnai, Norimitsu; Miyata, Mikiji; Chemical Communications  (2003) 2872–; doi:10.1039/b309755b

data_7111311
_publ_section_title
;
 Excellent enantio-selective enclathration of (2R,3S)-3-methyl-2-pentanol
 in channel-like cavity of 3-epideoxycholic acid, interpreted by the
 four-location model for chiral recognition
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2872
_journal_paper_doi               10.1039/b309755b
_journal_year                    2003
_chemical_formula_sum            'C30 H54 O5'
_chemical_formula_weight         494.75
_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                 102.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.742(2)
_cell_length_b                   8.054(3)
_cell_length_c                   14.372(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      11.3
_cell_volume                     1437.7(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3707
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1724
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                1724
_reflns_number_total             3550
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b309755bsup1.cif
_cod_data_source_block           3EDCA/3Me2PeOH/YM/16-May-95
_cod_original_cell_volume        1437.6(6)
_cod_original_formula_sum        'C30 H54 O5 '
_cod_database_code               7111311