5α-Acetamido-6β-hydroxy-17-oxoandrostan-3β-yl acetate
Pinto, R. M. A.; Ramos Silva, M.; Matos Beja, A.; Salvador, J. A. R.; Paixão, J. A.; Acta Crystallographica Section E 63 (2007) o3321–o3321; doi:10.1107/S1600536807029893

data_2214097
_publ_section_title
;
 5\a-Acetamido-6\b-hydroxy-17-oxoandrostan-3\b-yl acetate
;
_journal_coeditor_code           BT2399
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3321
_journal_page_last               o3321
_journal_paper_doi               10.1107/S1600536807029893
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H35 N O5'
_chemical_formula_moiety         'C23 H35 N O5'
_chemical_formula_sum            'C23 H35 N O5'
_chemical_formula_weight         405.52
_chemical_melting_point          507
_chemical_name_systematic
;
5\a-Acetamido-6\b-hydroxy-17-oxoandrostan-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                 104.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.660(3)
_cell_length_b                   9.423(3)
_cell_length_c                   13.973(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.26
_cell_measurement_theta_min      7.88
_cell_volume                     1106.4(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'PLATON (Spek, 2001)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w-2\q'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3483
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        9.2
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0652P)^2^+0.0914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                1883
_reflns_number_total             2192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2399.cif
_cod_data_source_block           I
_cod_original_cell_volume        1106.4(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2214097
_cod_database_fobs_code          2214097