<i>N</i>^1^-Acetyl-3'-methylandrosta-4,16-dieno[16,17-<i>d</i>]pyrazole-3-one
Lindeman, Sergey V.; Yanovsky, Alexandr I.; Struchkov, Yurii T.; Huipe Nava, Ezequiel; Kamernitzky, Alexey V.; Skorova, Alina V.; Vesela, Irina V.; Acta Crystallographica Section C 50 (1994) 2054–2056; doi:10.1107/S0108270194004737

data_2010237
_publ_contact_author
;
Dr. Sergey V. Lindeman
Institute of Organoelement Compounds
28 Vavilov St.,
Moscow 117813
Russia
;
_publ_section_title
<i>N</i>^1^-Acetyl-3'-methylandrosta-4,16-dieno[16,17-<i>d</i>]pyrazole-3-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2054
_journal_page_last               2056
_journal_paper_doi               10.1107/S0108270194004737
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H30 N2 O3'
_chemical_formula_sum            'C23 H30 N2 O3'
_chemical_formula_weight         382.49
_chemical_name_systematic
;
 N-Acetylandrost-4-ene-3-one[16,17-d]-3'-methylpyrazole
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.793(2)
_cell_length_b                   8.168(2)
_cell_length_c                   11.289(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     995.0(4)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Hilger-Watts Y/290'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2691
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       'well formed plates'
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details
;
 The absolute configuration was assigned to agree with the known
 chirality of the steroid moiety (Duax & Norton, 1975)
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0513
_refine_ls_shift/esd_max         -0.096
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^)+(0.1135P)^2^+0.0031P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1284
_refine_ls_wR_factor_obs         0.1270
_reflns_number_observed          2513
_reflns_number_total             2567
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1175.cif
_cod_data_source_block           skora
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010237