(3<i>S</i>*,16<i>S</i>*,20<i>R</i>*,22<i>R</i>*,24<i>S</i>*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest-5-en-3-yl acetate methanol solvate
Zhang, Wen; Yao, Guang-Min; Guo, Yue-Wei; Acta Crystallographica Section E 61 (2005) o2884–o2886; doi:10.1107/S160053680502489X

data_2206736
_publ_section_title
;(3<i>S</i>*,16<i>S</i>*,20<i>R</i>*,22<i>R</i>*,24<i>S</i>*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest-5-en-3-yl
 acetate methanol solvate
;
_journal_coeditor_code           LH6462
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2884
_journal_page_last               o2886
_journal_paper_doi               10.1107/S160053680502489X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H44 O6, C H4 O'
_chemical_formula_moiety         'C29 H44 O6, C H4 O'
_chemical_formula_sum            'C30 H48 O7'
_chemical_formula_weight         520.68
_chemical_name_systematic
;
(3S*,16S*,20R*,22R*,24S*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest-
5-en-3-yl acetate methanol solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.314(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6596(17)
_cell_length_b                   22.247(4)
_cell_length_c                   15.891(3)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.196
_cell_measurement_theta_min      4.899
_cell_volume                     2952.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_sigmaI/netI    0.2719
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15224
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.268
_refine_ls_extinction_expression Fc*=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                2037
_reflns_number_total             5608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206736
_cod_database_fobs_code          2206736