3α-Dimethylamino-20-(<i>N</i>-methylacetamido)pregn-5-ene
Yousuf, S.; Musharraf, S. G.; Iqbal, N.; Adhikari, A.; Choudhary, M. I.; Acta Crystallographica Section E 67 (2011) o2918–; doi:10.1107/S160053681103964X

data_2232446
_publ_section_title
;
 3\a-Dimethylamino-20-(<i>N</i>-methylacetamido)pregn-5-ene
;
_journal_coeditor_code           RZ2641
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2918
_journal_paper_doi               10.1107/S160053681103964X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H44 N2 O'
_chemical_formula_moiety         'C26 H44 N2 O'
_chemical_formula_sum            'C26 H44 N2 O'
_chemical_formula_weight         400.63
_chemical_name_common            Steroid
_chemical_name_systematic
;
3\a-Dimethylamino-20-(<i>N</i>-methylacetamido)pregn-5-ene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1649(5)
_cell_length_b                   11.9489(9)
_cell_length_c                   31.982(2)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.55
_cell_volume                     2355.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            14036
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2039
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2641.cif
_cod_data_source_block           I
_cod_database_code               2232446
_cod_database_fobs_code          2232446