9α-Bromo-11β-hydroxypregna-1,4,16-triene-3,20-dione
Zhang, Guo-Lin; Peng, Hong-Yun; Sun, Jing; Acta Crystallographica Section E 62 (2006) o5112–o5113; doi:10.1107/S1600536806041754

data_2210854
_publ_section_title
;
 9\a-Bromo-11\b-hydroxypregna-1,4,16-triene-3,20-dione
;
_journal_coeditor_code           AC2057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5112
_journal_page_last               o5113
_journal_paper_doi               10.1107/S1600536806041754
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H25 Br O3'
_chemical_formula_moiety         'C21 H25 Br O3'
_chemical_formula_sum            'C21 H25 Br O3'
_chemical_formula_weight         405.33
_chemical_name_systematic
;
9\a-Bromo-11\b-hydroxypregna-1,4,16-triene-3,20-dione
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.255(2)
_cell_length_b                   10.438(2)
_cell_length_c                   21.110(6)
_cell_measurement_reflns_used    16127
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1819.0(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO  (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2004)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17983
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR: Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 1767 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       189(13)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4156
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.5700\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                3557
_reflns_number_total             4156
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ac2057.cif
_cod_data_source_block           I
_cod_database_code               2210854
_cod_database_fobs_code          2210854