20-Hydroxyimino-5α-pregna-9(11),16-dien-3β-yl acetate and 17-oxo-5α-androst-9(11)-en-3β-yl acetate
Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Ruíz Garcia, José A.; Reyes Moreno, Mayra; Alvarez Ginarte, Yoanna M.; Acta Crystallographica Section C 56 (2000) e582–e583; doi:10.1107/S0108270100015043

data_2011642
_publ_section_title
;
 20-Hydroxyimino-5\a-pregna-9(11),16-dien-3\b-yl acetate and
 17-oxo-5\a-androst-9(11)-en-3\b-yl acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e582
_journal_page_last               e583
_journal_paper_doi               10.1107/S0108270100015043
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45
_chemical_name_systematic
;
5\a-9(11)-androsten-3\b-ol-17-one acetate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1120(10)
_cell_length_b                   7.7821(6)
_cell_length_c                   12.0922(9)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      11.03
_cell_volume                     951.13(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_publication_material
;PLATON (Spek, 1990), PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli,
 1991)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2465
_diffrn_reflns_theta_max         68.79
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .590
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .825
_exptl_absorpt_correction_type   \yscan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .02
_refine_diff_density_max         .17
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details 'Flack (1983), 501 Friedel pairs'
_refine_ls_abs_structure_Flack   -.3(4)
_refine_ls_extinction_coef       .0031(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2109
_refine_ls_R_factor_all          .0780
_refine_ls_R_factor_gt           .0479
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0881P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1470
_refine_ls_wR_factor_ref         .1470
_reflns_number_gt                1395
_reflns_number_total             2109
_reflns_threshold_expression     'F^2^> 2\s(F^2^)'
_cod_data_source_file            qa0437.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        951.10(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H30 O3                      '
_cod_database_code               2011642
_cod_database_fobs_code          2011642