Cyproterone and a comparison with its acetate ester
de Ruyck, Jérôme; Henry de Hassonville, Sandrine; Liégeois, Jean-François; Wouters, Johan; Acta Crystallographica Section E 61 (2005) o3576–o3578; doi:10.1107/S1600536805031673

data_2200005
_publ_section_title
;
 Cyproterone and a comparison with its acetate ester
;
_journal_coeditor_code           AT6034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3576
_journal_page_last               o3578
_journal_paper_doi               10.1107/S1600536805031673
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H27 Cl O3'
_chemical_formula_moiety         'C22 H27 Cl O3'
_chemical_formula_sum            'C22 H27 Cl O3'
_chemical_formula_weight         374.89
_chemical_name_common            Cyproterone
_chemical_name_systematic
;
6-chloro-1,2-dihydro-17-hydroxy-3'H-cyclopropa[a]pregna-1,4,6-triene-
3,20-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3880(10)
_cell_length_b                   14.182(2)
_cell_length_c                   21.107(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.72
_cell_measurement_theta_min      14.04
_cell_volume                     1912.2(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_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       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2271
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        74.99
_diffrn_reflns_theta_max         74.99
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.2755P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2223
_reflns_number_total             2271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6034.cif
_cod_data_source_block           I
_cod_database_code               2200005
_cod_database_fobs_code          2200005