17-Oxo-5β-hydroxyandrostan-3β-yl acetate
Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Tavares da Silva, E. J.; Fernandes Roleira, F. M.; Acta Crystallographica Section E 61 (2005) o1144–o1146; doi:10.1107/S1600536805008895

data_2205593
_publ_section_title
;
 17-Oxo-5\b-hydroxyandrostan-3\b-yl acetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1144
_journal_page_last               o1146
_journal_paper_doi               10.1107/S1600536805008895
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H32 O4'
_chemical_formula_moiety         'C21 H32 O4'
_chemical_formula_sum            'C21 H32 O4'
_chemical_formula_weight         348.47
_chemical_name_systematic
;
17-Oxo-5\b-hydroxyandrostan-3\b-yl acetate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                84.415(12)
_cell_angle_beta                 89.480(8)
_cell_angle_gamma                74.529(19)
_cell_formula_units_Z            2
_cell_length_a                   7.6386(9)
_cell_length_b                   8.259(2)
_cell_length_c                   15.7610(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      21.96
_cell_volume                     953.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_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      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       'profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7274
_diffrn_reflns_theta_full        71.78
_diffrn_reflns_theta_max         71.78
_diffrn_reflns_theta_min         5.58
_diffrn_standards_decay_%        10.7
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0556P)^2^+0.0858P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3510
_reflns_number_total             3750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6059.cif
_cod_data_source_block           I
_cod_database_code               2205593
_cod_database_fobs_code          2205593