#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008250
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  419
_journal_page_last  422
_publ_section_title
;
(+)-3-Oxo-5\a-cholan-24-oic  acid: catemeric hydrogen bonding in a
steroidal keto acid
;
loop_
_publ_author_name
  'Brunskill, Andrew P. J.'
  'Lalancette, Roger A.'
  'Thompson, Hugh W.'
_chemical_name_common
;
(+)-3-Oxo-5\a-cholan-24-oic  Acid
;
_chemical_formula_moiety  'C24 H38 O3'
_chemical_formula_sum  'C24 H38 O3'
_chemical_formula_structural  'C24 H38 O3'
_chemical_formula_analytical  'C24 H38 O3'
_chemical_formula_weight  374.54
_chemical_melting_point  462K
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.458(2)
_cell_length_b  7.619(2)
_cell_length_c  13.280(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.940(10)
_cell_angle_gamma  90.00
_cell_volume  1057.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.176
_exptl_crystal_density_meas  1.175(3)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.046
_refine_ls_wR_factor_obs  0.101
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.3944(2) 0.4632(3) 0.95019(15) 0.0955(7) Uani d . 1 . O
  O2 1.1332(2) 0.4698(3) 0.11976(14) 0.0777(5) Uani d . 1 . O
  O3 1.1784(2) 0.6423(3) -0.00837(14) 0.0866(7) Uani d . 1 . O
  H3 1.245(3) 0.5958(19) -0.0024(3) 0.090(12) Uiso calc R 1 . H
  C1 0.5873(3) 0.6650(3) 0.7650(2) 0.0632(7) Uani d . 1 . C
  C2 0.5486(3) 0.6443(4) 0.8757(2) 0.0781(8) Uani d . 1 . C
  C3 0.4856(3) 0.4734(4) 0.8975(2) 0.0675(7) Uani d . 1 . C
  C4 0.5416(3) 0.3140(4) 0.8507(2) 0.0649(7) Uani d . 1 . C
  C5 0.5717(2) 0.3433(3) 0.7397(2) 0.0503(5) Uani d . 1 . C
  C6 0.6231(3) 0.1767(3) 0.6920(2) 0.0607(6) Uani d . 1 . C
  C7 0.6423(2) 0.2001(3) 0.5802(2) 0.0577(6) Uani d . 1 . C
  C8 0.7232(2) 0.3593(3) 0.5563(2) 0.0423(5) Uani d . 1 . C
  C9 0.6703(2) 0.5261(3) 0.6070(2) 0.0429(5) Uani d . 1 . C
  C10 0.6571(2) 0.5050(3) 0.7230(2) 0.0463(5) Uani d . 1 . C
  C11 0.7447(3) 0.6895(3) 0.5762(2) 0.0590(6) Uani d . 1 . C
  C12 0.7552(2) 0.7109(3) 0.4620(2) 0.0522(6) Uani d . 1 . C
  C13 0.8119(2) 0.5478(2) 0.41269(15) 0.0419(5) Uani d . 1 . C
  C14 0.7290(2) 0.3910(2) 0.4434(2) 0.0415(5) Uani d . 1 . C
  C15 0.7732(2) 0.2417(3) 0.3768(2) 0.0539(6) Uani d . 1 . C
  C16 0.8090(2) 0.3314(3) 0.2780(2) 0.0581(6) Uani d . 1 . C
  C17 0.7983(2) 0.5334(3) 0.2961(2) 0.0456(5) Uani d . 1 . C
  C18 0.9520(2) 0.5250(3) 0.4467(2) 0.0538(6) Uani d . 1 . C
  C19 0.7890(2) 0.4854(4) 0.7770(2) 0.0672(7) Uani d . 1 . C
  C20 0.8892(2) 0.6416(3) 0.2309(2) 0.0500(5) Uani d . 1 . C
  C21 0.8711(2) 0.5939(4) 0.1188(2) 0.0625(7) Uani d . 1 . C
  C22 0.9733(2) 0.6660(4) 0.0518(2) 0.0625(7) Uani d . 1 . C
  C23 1.1005(2) 0.5809(3) 0.0607(2) 0.0567(6) Uani d . 1 . C
  C24 0.8701(3) 0.8393(3) 0.2463(2) 0.0632(6) Uani d . 1 . C
  H1A 0.5109 0.6867 0.7234 0.070(2) Uiso calc R 1 . H
  H1B 0.6422 0.7670 0.7600 0.070(2) Uiso calc R 1 . H
  H2A 0.6245 0.6560 0.9192 0.070(2) Uiso calc R 1 . H
  H2B 0.4907 0.7389 0.8920 0.070(2) Uiso calc R 1 . H
  H4A 0.4820 0.2172 0.8556 0.070(2) Uiso calc R 1 . H
  H4B 0.6197 0.2820 0.8878 0.070(2) Uiso calc R 1 . H
  H5A 0.4897 0.3681 0.7048 0.041(2) Uiso calc R 1 . H
  H6A 0.7041 0.1456 0.7251 0.070(2) Uiso calc R 1 . H
  H6B 0.5636 0.0812 0.7021 0.070(2) Uiso calc R 1 . H
  H7A 0.5594 0.2117 0.5459 0.070(2) Uiso calc R 1 . H
  H7B 0.6831 0.0959 0.5544 0.070(2) Uiso calc R 1 . H
  H8A 0.8104 0.3388 0.5831 0.041(2) Uiso calc R 1 . H
  H9A 0.5832 0.5416 0.5789 0.041(2) Uiso calc R 1 . H
  H11A 0.8302 0.6839 0.6067 0.070(2) Uiso calc R 1 . H
  H11B 0.7030 0.7925 0.6028 0.070(2) Uiso calc R 1 . H
  H12A 0.8086 0.8116 0.4484 0.070(2) Uiso calc R 1 . H
  H12B 0.6708 0.7334 0.4322 0.070(2) Uiso calc R 1 . H
  H14A 0.6414 0.4188 0.4201 0.041(2) Uiso calc R 1 . H
  H15A 0.7051 0.1570 0.3649 0.070(2) Uiso calc R 1 . H
  H15B 0.8466 0.1821 0.4076 0.070(2) Uiso calc R 1 . H
  H16A 0.7510 0.2952 0.2233 0.070(2) Uiso calc R 1 . H
  H16B 0.8955 0.3003 0.2608 0.070(2) Uiso calc R 1 . H
  H17A 0.7106 0.5681 0.2766 0.041(2) Uiso calc R 1 . H
  H18A 0.9988(4) 0.6295(8) 0.4314(10) 0.067(4) Uiso calc R 1 . H
  H18B 0.9879(5) 0.4270(13) 0.4120(9) 0.067(4) Uiso calc R 1 . H
  H18C 0.9574(2) 0.504(2) 0.5180(3) 0.067(4) Uiso calc R 1 . H
  H19A 0.8357(8) 0.3926(17) 0.7460(10) 0.108(6) Uiso calc R 1 . H
  H19B 0.7778(2) 0.4580(3) 0.8467(4) 0.108(6) Uiso calc R 1 . H
  H19C 0.8357(7) 0.5933(9) 0.7719(12) 0.108(6) Uiso calc R 1 . H
  H20A 0.9773 0.6125 0.2522 0.041(2) Uiso calc R 1 . H
  H21A 0.8696 0.4671 0.1125 0.070(2) Uiso calc R 1 . H
  H21B 0.7885 0.6375 0.0946 0.070(2) Uiso calc R 1 . H
  H22A 0.9425 0.6564 -0.0177 0.070(2) Uiso calc R 1 . H
  H22B 0.9841 0.7899 0.0665 0.070(2) Uiso calc R 1 . H
  H24A 0.9029(14) 0.8722(5) 0.3120(5) 0.082(5) Uiso calc R 1 . H
  H24B 0.7806(3) 0.8666(5) 0.2405(12) 0.082(5) Uiso calc R 1 . H
  H24C 0.9150(13) 0.9027(3) 0.1959(8) 0.082(5) Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0907(14) 0.120(2) 0.0777(13) 0.0147(13) 0.0322(11) 0.0051(14)
  O2 0.0811(12) 0.0852(14) 0.0670(11) 0.0153(11) 0.0061(9) 0.0109(11)
  O3 0.091(2) 0.0911(14) 0.0800(14) 0.0078(13) 0.0309(11) 0.0119(11)
  C1 0.090(2) 0.0469(13) 0.0531(14) 0.0053(13) 0.0085(13) -0.0062(11)
  C2 0.106(2) 0.074(2) 0.055(2) 0.009(2) 0.0135(15) -0.0094(14)
  C3 0.071(2) 0.085(2) 0.0469(13) 0.0102(15) 0.0038(12) 0.0066(14)
  C4 0.070(2) 0.063(2) 0.062(2) 0.0012(13) 0.0078(12) 0.0104(13)
  C5 0.0511(13) 0.0480(12) 0.0520(13) 0.0007(11) 0.0027(10) 0.0041(11)
  C6 0.076(2) 0.0386(12) 0.069(2) -0.0020(11) 0.0134(13) 0.0093(11)
  C7 0.070(2) 0.0354(11) 0.068(2) -0.0037(11) 0.0104(12) -0.0063(11)
  C8 0.0418(10) 0.0336(10) 0.0517(12) 0.0026(9) 0.0017(9) -0.0019(9)
  C9 0.0487(12) 0.0335(10) 0.0462(11) 0.0025(9) -0.0018(9) -0.0024(9)
  C10 0.0527(12) 0.0385(11) 0.0475(12) 0.0028(10) -0.0017(9) -0.0004(9)
  C11 0.090(2) 0.0334(11) 0.0542(13) -0.0029(11) 0.0130(12) -0.0081(10)
  C12 0.0711(15) 0.0332(11) 0.0527(13) 0.0006(11) 0.0075(11) -0.0018(10)
  C13 0.0462(11) 0.0341(11) 0.0453(12) 0.0021(9) -0.0015(9) -0.0042(9)
  C14 0.0412(11) 0.0320(11) 0.0508(13) 0.0025(8) -0.0045(9) -0.0066(8)
  C15 0.0637(14) 0.0377(11) 0.0602(14) -0.0004(11) 0.0005(11) -0.0104(10)
  C16 0.0679(15) 0.0489(13) 0.0576(14) -0.0024(12) 0.0034(11) -0.0155(12)
  C17 0.0435(11) 0.0466(12) 0.0463(12) 0.0024(10) -0.0040(9) -0.0067(10)
  C18 0.0487(12) 0.0599(14) 0.0525(13) -0.0071(11) -0.0030(10) -0.0026(11)
  C19 0.0625(15) 0.084(2) 0.0540(14) -0.0087(14) -0.0115(11) 0.0056(13)
  C20 0.0488(12) 0.0554(13) 0.0456(12) 0.0018(11) 0.0007(9) -0.0035(10)
  C21 0.0617(14) 0.075(2) 0.0503(13) 0.0053(13) -0.0018(11) -0.0062(12)
  C22 0.073(2) 0.071(2) 0.0430(12) 0.0050(14) 0.0011(11) 0.0000(12)
  C23 0.074(2) 0.0557(14) 0.0403(12) -0.0030(12) 0.0047(11) -0.0107(11)
  C24 0.078(2) 0.0531(13) 0.0594(15) -0.0001(13) 0.0146(12) 0.0020(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C3 . 1.204(3) y
  O2 C23 . 1.196(3) y
  O3 C23 . 1.332(3) y
  C1 C10 . 1.535(3) ?
  C1 C2 . 1.546(3) ?
  C2 C3 . 1.492(4) ?
  C3 C4 . 1.493(4) ?
  C4 C5 . 1.533(3) ?
  C5 C6 . 1.524(3) ?
  C5 C10 . 1.543(3) ?
  C6 C7 . 1.515(3) ?
  C7 C8 . 1.519(3) ?
  C8 C14 . 1.522(3) ?
  C8 C9 . 1.549(3) ?
  C9 C11 . 1.532(3) ?
  C9 C10 . 1.561(3) ?
  C10 C19 . 1.540(3) ?
  C11 C12 . 1.533(3) ?
  C12 C13 . 1.533(3) ?
  C13 C18 . 1.529(3) ?
  C13 C14 . 1.539(3) ?
  C13 C17 . 1.554(3) ?
  C14 C15 . 1.522(3) ?
  C15 C16 . 1.537(3) ?
  C16 C17 . 1.563(3) ?
  C17 C20 . 1.545(3) ?
  C20 C24 . 1.533(3) ?
  C20 C21 . 1.539(3) ?
  C21 C22 . 1.517(3) ?
  C22 C23 . 1.480(3) ?