3-Oxoandrosta-4,6-dien-17β-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate and 3-oxo-5α-androst-17β-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate: C—H···π and π–π intermolecular interactions
Ramos Silva, Manuela; Moreira, Vânia M.; Cardoso, Cláudia; Matos Beja, Ana; Salvador, Jorge A. R.; Acta Crystallographica Section C 65 (2009) o88–o91; doi:10.1107/S0108270109003278

data_2017015
_publ_section_title
;
 3-Oxoandrosta-4,6-dien-17\b-yl
 2-methyl-1<i>H</i>-imidazole-1-carboxylate and
 3-oxo-5\a-androst-17\b-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate:
 C---H&#x00B7;&#x00B7;&#x00B7;\p and \p--\p intermolecular interactions
;
_journal_coeditor_code           SF3097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o88
_journal_page_last               o91
_journal_paper_doi               10.1107/S0108270109003278
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H34 N2 O3'
_chemical_formula_moiety         'C24 H34 N2 O3'
_chemical_formula_sum            'C24 H34 N2 O3'
_chemical_formula_weight         398.53
_chemical_name_systematic
;
3-oxo-5\a-androst-17\b-yl 2-methyl-1<i>H</i>-imidazole-1-carboxylate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5828(2)
_cell_length_b                   12.3368(5)
_cell_length_c                   26.4702(10)
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.06
_cell_measurement_theta_min      2.84
_cell_volume                     2149.66(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            65343
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0787P)^2^+0.0680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                3709
_reflns_number_total             5844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3097.cif
_cod_data_source_block           II
_cod_database_code               2017015
_cod_database_fobs_code          2017015