5α,6α-Epoxy-7-norcholestan-3β-yl acetate
Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Carvalho, J. F. S.; Cruz Silva, M. M.; Acta Crystallographica Section E 68 (2012) o237–; doi:10.1107/S1600536811054249

data_2233206
_publ_section_title
;
 5\a,6\a-Epoxy-7-norcholestan-3\b-yl acetate
;
_journal_coeditor_code           IM2347
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o237
_journal_paper_doi               10.1107/S1600536811054249
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H46 O3'
_chemical_formula_moiety         'C28 H46 O3'
_chemical_formula_sum            'C28 H46 O3'
_chemical_formula_weight         430.65
_chemical_melting_point          386
_chemical_name_systematic
;
5\a,6\a-Epoxy-7-norcholestan-3\b-yl acetate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_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                 93.1792(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.58200(10)
_cell_length_b                   9.74870(10)
_cell_length_c                   17.8588(2)
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.000
_cell_measurement_theta_min      2.3810
_cell_volume                     1318.00(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35109
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Flack (1983), 2846 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.5(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0668P)^2^+0.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3551
_reflns_number_total             6194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2347.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233206
_cod_database_fobs_code          2233206