Three Testosterone Derivatives
Böcskei, Z.; Gérczei, T.; Bodor, A.; Schwartz, R.; Náray-Szabó, G.; Acta Crystallographica Section C 52 (1996) 2899–2903; doi:10.1107/S0108270196006440

data_2005636
_publ_section_title
;
 Three Testosterone Derivatives
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2899
_journal_page_last               2903
_journal_paper_doi               10.1107/S0108270196006440
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H30 O3'
_chemical_formula_moiety         'C21 H30 O3'
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45
_chemical_melting_point          369
_chemical_name_systematic
;
 4-androsten-17beta-yl acetate-3-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.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.801(4)
_cell_length_b                   18.168(4)
_cell_length_c                   7.866(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.32
_cell_measurement_theta_min      40.29
_cell_volume                     1829.4(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2106
_diffrn_reflns_theta_max         75.13
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        2.33
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.3(9)'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.302
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.302
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0509P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1746
_refine_ls_wR_factor_obs         0.1140
_reflns_number_observed          775
_reflns_number_total             2106
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1197.cif
_cod_data_source_block           1
_cod_original_cell_volume        1829.4(11)
_cod_database_code               2005636