2-Bromobeclometasone dipropionate
Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) o1822–; doi:10.1107/S1600536809025987

data_2222888
_publ_section_title
;
 2-Bromobeclometasone dipropionate
;
_journal_coeditor_code           TK2487
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1822
_journal_paper_doi               10.1107/S1600536809025987
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H36 Br Cl O7'
_chemical_formula_moiety         'C28 H36 Br Cl O7'
_chemical_formula_sum            'C28 H36 Br Cl O7'
_chemical_formula_weight         599.93
_chemical_name_common            '2-Bromobeclometasone dipropionate'
_chemical_name_systematic
;
(8<i>S</i>,9<i>R</i>,10<i>S</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>,
17<i>R</i>)-2-bromo-9\a-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-
17-[2-(propionyloxy)acetyl]-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-
3<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl propionate
;
_space_group_IT_number           4
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0999(3)
_cell_length_b                   13.8673(3)
_cell_length_c                   16.7971(4)
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.5
_cell_volume                     2818.43(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0445
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23151
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_refine_ls_abs_structure_details 'Flack (1983), 6028 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12754
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0055P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                9841
_reflns_number_total             12754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2487.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        2818.40(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222888
_cod_database_fobs_code          2222888