<i>N</i>-<i>tert</i>-Butyl-3-oxo-4-aza-5β,17β-androstane-17-carboxamide methanol solvate, a finasteride impurity
Moses Babu,J.; Ravindra Kumar, Y.; Vyas, K.; Om Reddy, G.; Rajan, S. T.; Reddy, M. S. N.; Acta Crystallographica Section C 55 (1999) IUC9900105–; doi:10.1107/S0108270199098868

data_2008951
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butyl-3-oxo-4-aza-5\b,17\b-androstane-17-carboxamide
 methanol solvate, a finasteride impurity
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900105
_journal_paper_doi               10.1107/S0108270199098868
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C23 H38 N2 O2, C1 H4 O1'
_chemical_formula_moiety         'C23 H38 N2 O2, C1 H4 O1'
_chemical_formula_sum            'C24 H42 N2 O3'
_chemical_formula_weight         406.61
_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'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.607(2)
_cell_length_b                   20.097(5)
_cell_length_c                   10.449(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      25.2
_cell_volume                     2437.4(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2635
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        -7.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       8(8)E-7
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.862
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.205
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00176|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.120
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2152
_reflns_number_total             2635
_reflns_threshold_expression     I>1.1\s(I)
_cod_data_source_file            qa0147.cif
_cod_data_source_block           global
_cod_original_cell_volume        2437.5(9)
_cod_database_code               2008951