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_4115537
_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            'C28 H47 N O5'
_chemical_formula_weight         477.68
_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
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_cell_length_c                   8.282(1)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2791.7(17)
_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'
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_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.7925
_diffrn_measured_fraction_theta_max 0.7925
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
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_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0038528_2.cif
_cod_data_source_block           bishomocholic_acid/Acetoni
_cod_original_cell_volume        2791(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C28 H47 N O5 '
_cod_database_code               4115537