The α- and β-epoxides of 3β-acetoxy-5α-lanost-9(11)-en-7-one
Parvez, Masood; Edwards, Oliver E.; Paryzek, Zdzisław; Acta Crystallographica Section C 63 (2007) o249–o251; doi:10.1107/S0108270107009754

data_2015906
_publ_section_title
;
 The \a- and \b-epoxides of 3\b-acetoxy-5\a-lanost-9(11)-en-7-one
;
_journal_coeditor_code           GG3071
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o249
_journal_page_last               o251
_journal_paper_doi               10.1107/S0108270107009754
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H52 O4'
_chemical_formula_moiety         'C32 H52 O4'
_chemical_formula_sum            'C32 H52 O4'
_chemical_formula_weight         500.74
_chemical_melting_point          489(2)
_chemical_name_common            \b-epoxide
_chemical_name_systematic
;
3\b-acetoxy-9\b,11-epoxy-5\a-lanost-9(11)-en-7-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.14(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.356(6)
_cell_length_b                   6.233(13)
_cell_length_c                   18.104(16)
_cell_measurement_reflns_used    2892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.3
_cell_volume                     1506(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f '
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2892
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.047(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                2108
_reflns_number_total             2892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3071.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015906
_cod_database_fobs_code          2015906