5α,6β-Dihydroxycholestan-3β-yl acetate
Pinto, R. M. A.; Ramos Silva, M.; Matos Beja, A.; Salvador, J. A. R.; Acta Crystallographica Section E 63 (2007) o2138–o2139; doi:10.1107/S1600536807014705

data_2213312
_publ_section_title
;
 5\a,6\b-Dihydroxycholestan-3\b-yl acetate
;
_journal_coeditor_code           FL2115
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2138
_journal_page_last               o2139
_journal_paper_doi               10.1107/S1600536807014705
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C29 H50 O4'
_chemical_formula_moiety         'C29 H50 O4'
_chemical_formula_sum            'C29 H50 O4'
_chemical_formula_weight         462.69
_chemical_name_systematic
;
5\a,6\b-Dihydroxycholestan-3\b-yl acetate
;
_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                 112.578(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5293(13)
_cell_length_b                   8.6751(5)
_cell_length_c                   14.0660(16)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      14.87
_cell_volume                     1411.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'PLATON (Spek, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_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 0.994
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9973
_diffrn_reflns_theta_full        74.56
_diffrn_reflns_theta_max         74.56
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                1490
_reflns_number_total             3074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2115.cif
_cod_data_source_block           I
_cod_original_cell_volume        1411.7(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213312
_cod_database_fobs_code          2213312