1<i>H</i>-Indazole and 2<i>H</i>-indazole derivatives of androsta-5,16-dien-3β-ol
Ramos Silva, Manuela; Moreira, Vânia M.; Cardoso, Cláudia; Matos Beja, Ana; Salvador, Jorge A. R.; Acta Crystallographica Section C 64 (2008) o217–o219; doi:10.1107/S0108270108005842

data_2016536
_publ_section_title
;
 1<i>H</i>-Indazole and 2<i>H</i>-indazole derivatives of
 androsta-5,16-dien-3\b-ol
;
_journal_coeditor_code           DN3083
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o217
_journal_page_last               o219
_journal_paper_doi               10.1107/S0108270108005842
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H32 N2 O'
_chemical_formula_moiety         'C26 H32 N2 O'
_chemical_formula_sum            'C26 H32 N2 O'
_chemical_formula_weight         388.54
_chemical_name_systematic
;
17-(2<i>H</i>-indazol-2-yl)androsta-5,16-dien-3\b-ol
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5347(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9234(2)
_cell_length_b                   13.0938(4)
_cell_length_c                   13.6623(4)
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.83
_cell_volume                     1059.27(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997)
and PLATON (Spek, 2003)
;
_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 0.999
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0785P)^2^+0.038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2446
_reflns_number_total             2855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3083.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016536
_cod_database_fobs_code          2016536