9α-Chloro-3β,11β-dihydroxy-5α-androstan-17-one
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 E 57 (2001) o166–o167; doi:10.1107/S1600536801001490

data_2200098
_publ_section_title
;
 9\a-Chloro-3\b,11\b-dihydroxy-5\a-androstan-17-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o166
_journal_page_last               o167
_journal_paper_doi               10.1107/S1600536801001490
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H29 Cl O3'
_chemical_formula_sum            'C19 H29 Cl O3'
_chemical_formula_weight         340.87
_chemical_melting_point          127
_chemical_name_systematic
;
9\a-chloro-3\b,11\b-dihydroxy-5\a-androstan-17-one
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.482(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3450(3)
_cell_length_b                   8.5536(3)
_cell_length_c                   12.6875(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      10.52
_cell_volume                     872.77(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_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_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .954
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_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     1.54180
_diffrn_reflns_av_R_equivalents  .0505
_diffrn_reflns_av_sigmaI/netI    .0356
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2286
_diffrn_reflns_theta_full        69.15
_diffrn_reflns_theta_max         69.15
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  .356
_exptl_absorpt_correction_T_min  .247
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .28
_refine_diff_density_max         .208
_refine_diff_density_min         -.279
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .012(17)
_refine_ls_extinction_coef       .032(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .0335
_refine_ls_R_factor_gt           .0332
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.1216P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0990
_reflns_number_gt                1862
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6006.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200098
_cod_database_fobs_code          2200098