9α-Bromo analog of beclometasone dipropionate monohydrate
Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) o1821–; doi:10.1107/S1600536809025975

data_2222889
_publ_section_title
;
 9\a-Bromo analog of beclometasone dipropionate monohydrate
;
_journal_coeditor_code           TK2488
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1821
_journal_paper_doi               10.1107/S1600536809025975
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H37 Br O7, H2 O'
_chemical_formula_moiety         'C28 H37 Br O7, H2 O'
_chemical_formula_sum            'C28 H39 Br O8'
_chemical_formula_weight         583.50
_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>)-9\a-bromo-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 monohydrate
;
_space_group_IT_number           19
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9565(2)
_cell_length_b                   14.1329(2)
_cell_length_c                   16.1648(3)
_cell_measurement_reflns_used    7177
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     2731.53(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_theta_max         27.50
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_refine_ls_number_reflns         6226
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_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0102P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                5575
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_reflns_threshold_expression     I>2\s(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2222889
_cod_database_fobs_code          2222889