17α-Acetoxy-6-bromo-16β-methylpregna-4,6-diene-3,20-dione
Soriano-García, Manuel; Hernández-Ortega, Simón; Bratoeff, Eugene; Flores, Gregoria; Ramírez, Elena; Acta Crystallographica Section C 54 (1998) 2022–2024; doi:10.1107/S010827019800211X

data_2007907
_publ_section_title
;
 17\a-Acetoxy-6-bromo-16\b-methylpregna-4,6-diene-3,20-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2022
_journal_page_last               2024
_journal_paper_doi               10.1107/S010827019800211X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C24 H31 Br O4'
_chemical_formula_weight         463.41
_chemical_melting_point          440.0(10)
_chemical_name_systematic
;
17\a-Acetoxy-6-bromo-16\b-methylpregna-4,6-diene-3,20-dione
;
_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.
_cell_angle_beta                 97.410(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.185(1)
_cell_length_b                   15.460(1)
_cell_length_c                   10.254(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1129.5(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4349
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.7
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   'analytical (Siemens, 1994)'
_exptl_absorpt_process_details   'based on faced-indexed numerical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      1.350
_exptl_crystal_density_method    'flotation in benzene/bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.014(13)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3579
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008(F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_ref         0.095
_reflns_number_observed          3579
_reflns_number_total             4349
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            da1005.cif
_cod_data_source_block           da1005
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_chemical_melting_point' value '439-441' was changed to '440.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0008(F^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0008(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H31 Br1 O4'
_cod_database_code               2007907