The molecular conformation of pentan-3-one studied in cholic acid pentan-3-one solvate
Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section C 67 (2011) o206–o208; doi:10.1107/S0108270111016933

data_2018089
_publ_section_title
;
 The molecular conformation of pentan-3-one studied in cholic acid
 pentan-3-one solvate
;
_journal_coeditor_code           BI3016
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o206
_journal_page_last               o208
_journal_paper_doi               10.1107/S0108270111016933
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H10 O, C24 H40 O5'
_chemical_formula_moiety         'C5 H10 O, C24 H40 O5'
_chemical_formula_sum            'C29 H50 O6'
_chemical_formula_weight         494.69
_chemical_name_systematic
;
cholic acid--pentan-3-one (1/1)
;
_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'
_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                 102.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5606(7)
_cell_length_b                   8.0425(5)
_cell_length_c                   13.9139(8)
_cell_measurement_reflns_used    4097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.45
_cell_volume                     1374.84(14)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33615
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         40.35
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.442
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         13745
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                9042
_reflns_number_total             13745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018089
_cod_database_fobs_code          2018089