(20<i>S</i>)-20-Acetamido-18-chloro-5α-pregnan-3β-yl acetate
Benn, Michael; Vohra, Kanwal Nain; Parvez, Masood; Acta Crystallographica Section E 66 (2010) o933–; doi:10.1107/S1600536810008883

data_2225527
_publ_section_title
;
 (20<i>S</i>)-20-Acetamido-18-chloro-5\a-pregnan-3\b-yl acetate
;
_journal_coeditor_code           FB2184
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o933
_journal_paper_doi               10.1107/S1600536810008883
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H40 Cl N O3'
_chemical_formula_moiety         'C25 H40 Cl N O3'
_chemical_formula_sum            'C25 H40 Cl N O3'
_chemical_formula_weight         438.03
_chemical_melting_point_gt       504
_chemical_melting_point_lt       505
_chemical_name_systematic
;
(20<i>S</i>)-20-Acetamido-18-chloro-5\a-pregnan-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.398(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6604(4)
_cell_length_b                   9.7796(4)
_cell_length_c                   16.8301(8)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1252.99(10)
_computing_cell_refinement       '<i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Hooft, 1998)'
_computing_data_reduction        '<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Nonius diffractometer with Bruker APEXII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9843
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details 'Flack (1983), 2026  Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    144
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+1.6304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4999
_reflns_number_total             5254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1252.98(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225527
_cod_database_fobs_code          2225527