Controlled Expansion of a Molecular Cavity in a Steroid Host Compound
Kazuki Sada; Michihiro Sugahara; Kazuaki Kato; Mikiji Miyata; Journal of the American Chemical Society 123 (2001) 4386–4392; doi:10.1021/ja0038528

data_4115538
_publ_section_title
;
 Controlled Expansion of a Molecular Cavity in a Steroid Host Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4386
_journal_page_last               4392
_journal_paper_doi               10.1021/ja0038528
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C29 H47 N O5'
_chemical_formula_weight         489.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.772(3)
_cell_length_b                   19.183(3)
_cell_length_c                   8.406(1)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2865.8(7)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.7539
_diffrn_measured_fraction_theta_max 0.7539
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.04
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.199
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2011
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.0058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                1857
_reflns_number_total             2155
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0038528_3.cif
_cod_data_source_block           bishomocholic_acid/acrylon
_cod_original_cell_volume        2865.7(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C29 H47 N O5 '
_cod_database_code               4115538