({-})-3,7-Dioxo-5β-cholanic acid: dual hydrogen-bonding modes in a diketonic bile-acid derivative
Kikolski, Elizabeth M.; Lalancette, Roger A.; Thompson, Hugh W.; Acta Crystallographica, Section C: Crystal Structure Communications 62 (2006) o394–o396; doi:10.1107/S010827010601136X

data_2015452
_publ_section_title
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 ({-})-3,7-Dioxo-5\b-cholanic acid: dual hydrogen-bonding modes in a
 diketonic bile-acid derivative
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_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           SK3014
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o394
_journal_page_last               o396
_journal_paper_doi               10.1107/S010827010601136X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H36 O4'
_chemical_formula_moiety         'C24 H36 O4'
_chemical_formula_sum            'C24 H36 O4'
_chemical_formula_weight         388.53
_chemical_melting_point          433
_chemical_name_common            '7-ketolithocholic acid'
_chemical_name_systematic
;
(-)-3,7-Dioxo-5\b-cholanic acid
;
_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'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.61770(10)
_cell_length_b                   27.6911(4)
_cell_length_c                   29.9256(4)
_cell_measurement_reflns_used    27061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.64
_cell_measurement_theta_min      2.17
_cell_volume                     6312.58(15)
_computing_cell_refinement       SMART
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker SMART CCD APEX II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_theta_max         69.64
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.22
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(13)
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick,1997)'
_refine_ls_goodness_of_fit_ref   1.07
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_refine_ls_R_factor_all          0.040
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_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+1.0308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                9648
_reflns_number_total             10459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3014.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2015452