Structure–Activity Relationships in 16- and 17-Substituted 5-Androstenes: 3β-Acetoxy-17β-picolyl-5-androsten-16-one
Lazar, Dušan; Stanković, Slobodanka; Sakač, Marija; Penov-Gašić, Katarina; Kovačević, Radmila; Medić-Mijačević, Ljubica; Pilati, Tullio; Acta Crystallographica Section C 54 (1998) 1965–1968; doi:10.1107/S0108270198009342

data_2007972
_publ_contact_author
; Dusan Lazar
  Faculty of Sciences
  University of Novi Sad
  Trg Dositeja Obradovica 4
  21000 Novi Sad
  Yugoslavia
;
_publ_section_title
;
 Structure--Activity Relationships in 16- and 17-Substituted
 5-Androstenes: 3\b-Acetoxy-17\b-picolyl-5-androsten-16-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1965
_journal_page_last               1968
_journal_paper_doi               10.1107/S0108270198009342
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C27 H35 N O3'
_chemical_formula_moiety         'C27 H35 N O3'
_chemical_formula_sum            'C27 H35 N O3'
_chemical_formula_weight         421.56
_chemical_name_systematic
;
3\b-acetoxy-17\b-picolyl-5-androsten-16-one.
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.727(2)
_cell_length_b                   10.335(2)
_cell_length_c                   24.177(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      7.64
_cell_volume                     2430.5(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4079
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        4.44
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.893
_refine_ls_goodness_of_fit_obs   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      0.926
_refine_ls_R_factor_all          0.130
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1008P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.190
_refine_ls_wR_factor_obs         0.133
_reflns_number_observed          1799
_reflns_number_total             3185
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1052.cif
_cod_data_source_block           ns1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1008P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1008P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007972
_cod_database_fobs_code          2007972