#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200488.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_2200488
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o576
_journal_page_last  o577
_publ_section_title
;
(20R)-Methyl-3-oxochola-1,4,22-trien-24-oate
;
loop_
_publ_author_name
  'Linker, Manuela'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Kreiser, Wolfgang'
_chemical_formula_moiety  'C25 H34 O3'
_chemical_formula_sum  'C25 H34 O3'
_chemical_formula_iupac  'C25 H34 O3'
_chemical_formula_weight  382.52
_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  10.4164(2)
_cell_length_b  7.5425(2)
_cell_length_c  14.4209(3)
_cell_angle_alpha  90.00
_cell_angle_beta  107.7621(11)
_cell_angle_gamma  90.00
_cell_volume  1078.98(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.177
_diffrn_ambient_temperature  293.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .3896(2)  .7502(5)  -.16936(15)  .1220(11) Uani d . 1 . . O
  O2  -.4991(2)  .7506(5)  .44296(16)  .1251(12) Uani d . 1 . . O
  O3  -.3843(2)  .7433(3)  .59963(13)  .0844(7) Uani d . 1 . . O
  C1  .3370(3)  .5868(4)  .0457(2)  .0755(9) Uani d . 1 . . C
  H1  .3376  .4781  .0763  .091 Uiso calc R 1 . . H
  C2  .3573(3)  .5857(6)  -.0407(3)  .0878(11) Uani d . 1 . . C
  H2  .3721  .4783  -.0674  .105 Uiso calc R 1 . . H
  C3  .3568(3)  .7469(6)  -.0941(2)  .0843(11) Uani d . 1 . . C
  C4  .3169(3)  .9056(5)  -.0536(2)  .0768(9) Uani d . 1 . . C
  H4  .3056 1.0094  -.0900  .092 Uiso calc R 1 . . H
  C5  .2953(3)  .9114(4)  .0334(2)  .0610(7) Uani d . 1 . . C
  C6  .2536(4) 1.0763(4)  .0723(3)  .0851(10) Uani d . 1 . . C
  H6A  .2324 1.1658  .0216  .102 Uiso calc R 1 . . H
  H6B  .3286 1.1197  .1256  .102 Uiso calc R 1 . . H
  C7  .1342(3) 1.0506(4)  .1078(2)  .0761(9) Uani d . 1 . . C
  H7A  .0549 1.0306  .0524  .091 Uiso calc R 1 . . H
  H7B  .1194 1.1581  .1400  .091 Uiso calc R 1 . . H
  C8  .1511(3)  .8954(3)  .17819(18)  .0510(6) Uani d . 1 . . C
  H8  .2269  .9212  .2364  .061 Uiso calc R 1 . . H
  C9  .1836(2)  .7268(4)  .13078(17)  .0490(6) Uani d . 1 . . C
  H9  .1085  .7094  .0711  .059 Uiso calc R 1 . . H
  C10  .3133(3)  .7489(4)  .09779(17)  .0580(7) Uani d . 1 . . C
  C11  .1874(3)  .5613(3)  .1934(2)  .0656(8) Uani d . 1 . . C
  H11A  .1943  .4570  .1558  .079 Uiso calc R 1 . . H
  H11B  .2674  .5659  .2496  .079 Uiso calc R 1 . . H
  C12  .0630(3)  .5430(4)  .2283(2)  .0600(7) Uani d . 1 . . C
  H12A  -.0156  .5198  .1729  .072 Uiso calc R 1 . . H
  H12B  .0752  .4427  .2723  .072 Uiso calc R 1 . . H
  C13  .0387(2)  .7088(3)  .28014(16)  .0463(6) Uani d . 1 . . C
  C14  .0257(3)  .8639(3)  .20939(17)  .0494(7) Uani d . 1 . . C
  H14  -.0471  .8332  .1503  .059 Uiso calc R 1 . . H
  C15  -.0261(3) 1.0183(4)  .2574(2)  .0648(8) Uani d . 1 . . C
  H15A  -.0786 1.1005  .2088  .078 Uiso calc R 1 . . H
  H15B  .0481 1.0819  .3023  .078 Uiso calc R 1 . . H
  C16  -.1146(3)  .9276(4)  .3117(2)  .0666(8) Uani d . 1 . . C
  H16A  -.2081  .9620  .2833  .080 Uiso calc R 1 . . H
  H16B  -.0856  .9621  .3798  .080 Uiso calc R 1 . . H
  C17  -.0986(2)  .7243(4)  .30202(16)  .0493(6) Uani d . 1 . . C
  H17  -.1689  .6868  .2430  .059 Uiso calc R 1 . . H
  C18  .1545(2)  .7350(4)  .37529(17)  .0639(7) Uani d . 1 . . C
  H18A  .2372  .7540  .3605  .096 Uiso calc R 1 . . H
  H18B  .1627  .6313  .4153  .096 Uiso calc R 1 . . H
  H18C  .1357  .8361  .4095  .096 Uiso calc R 1 . . H
  C19  .4414(3)  .7732(5)  .18624(19)  .0834(10) Uani d . 1 . . C
  H19A  .5183  .7894  .1636  .125 Uiso calc R 1 . . H
  H19B  .4545  .6698  .2269  .125 Uiso calc R 1 . . H
  H19C  .4308  .8753  .2230  .125 Uiso calc R 1 . . H
  C20  -.1203(3)  .6199(4)  .38660(18)  .0546(7) Uani d . 1 . . C
  H20  -.0456  .6472  .4452  .066 Uiso calc R 1 . . H
  C21  -.1219(3)  .4183(4)  .3703(2)  .0742(8) Uani d . 1 . . C
  H21A  -.1918  .3889  .3115  .111 Uiso calc R 1 . . H
  H21B  -.1387  .3589  .4243  .111 Uiso calc R 1 . . H
  H21C  -.0363  .3812  .3649  .111 Uiso calc R 1 . . H
  C22  -.2483(3)  .6706(4)  .40544(18)  .0615(8) Uani d . 1 . . C
  H22  -.3252  .6761  .3517  .074 Uiso calc R 1 . . H
  C23  -.2632(3)  .7081(4)  .49064(18)  .0598(7) Uani d . 1 . . C
  H23  -.1864  .7165  .5443  .072 Uiso calc R 1 . . H
  C24  -.3948(3)  .7375(5)  .5052(2)  .0702(8) Uani d . 1 . . C
  C25  -.5086(4)  .7595(6)  .6239(2)  .1080(14) Uani d . 1 . . C
  H25A  -.5674  .6629  .5953  .162 Uiso calc R 1 . . H
  H25B  -.5516  .8697  .5991  .162 Uiso calc R 1 . . H
  H25C  -.4894  .7567  .6933  .162 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  .1118(19)  .202(3)  .0666(13)  .012(2)  .0492(13)  .0094(18)
  O2  .0589(14)  .245(4)  .0766(14)  .0354(19)  .0276(12)  .021(2)
  O3  .0788(13)  .1183(18)  .0682(11)  .0187(14)  .0403(10)  -.0027(13)
  C1  .079(2)  .076(2)  .089(2)  .0116(17)  .0514(19)  .0064(18)
  C2  .082(2)  .108(3)  .091(2)  .009(2)  .052(2)  -.007(2)
  C3  .0577(19)  .144(3)  .0565(16)  .008(2)  .0244(14)  .001(2)
  C4  .0623(18)  .110(3)  .0589(18)  .0004(18)  .0197(15)  .0272(19)
  C5  .0528(16)  .0737(19)  .0576(15)  -.0052(15)  .0184(12)  .0139(15)
  C6  .116(3)  .063(2)  .092(2)  -.0027(19)  .055(2)  .0186(17)
  C7  .095(2)  .0549(17)  .089(2)  .0045(17)  .0432(19)  .0127(16)
  C8  .0565(16)  .0452(14)  .0528(13)  -.0040(12)  .0189(12)  -.0007(12)
  C9  .0511(15)  .0519(14)  .0471(12)  -.0022(13)  .0196(11)  -.0007(13)
  C10  .0529(16)  .0721(18)  .0539(14)  .0014(14)  .0233(13)  .0070(15)
  C11  .079(2)  .0489(16)  .087(2)  .0081(15)  .0525(17)  .0013(15)
  C12  .0701(19)  .0488(14)  .0759(18)  -.0019(14)  .0445(16)  .0013(13)
  C13  .0447(14)  .0481(14)  .0498(12)  -.0003(11)  .0200(11)  -.0023(13)
  C14  .0492(15)  .0487(15)  .0508(14)  .0042(12)  .0159(12)  -.0003(12)
  C15  .0763(19)  .0520(15)  .0728(18)  .0089(14)  .0327(16)  -.0003(14)
  C16  .0693(19)  .0665(17)  .0714(17)  .0117(15)  .0326(15)  -.0037(16)
  C17  .0427(13)  .0604(14)  .0456(12)  .0021(12)  .0145(10)  -.0039(13)
  C18  .0484(15)  .0849(19)  .0585(14)  -.0033(15)  .0166(12)  .0056(17)
  C19  .0545(18)  .130(3)  .0646(16)  -.0087(18)  .0167(14)  .0202(19)
  C20  .0438(15)  .0727(17)  .0501(14)  .0023(13)  .0184(12)  -.0017(13)
  C21  .089(2)  .0677(19)  .0803(19)  -.0058(17)  .0472(17)  .0067(17)
  C22  .0466(16)  .089(2)  .0490(14)  .0019(14)  .0142(12)  .0036(14)
  C23  .0486(16)  .0791(18)  .0538(14)  .0060(14)  .0187(12)  -.0006(15)
  C24  .064(2)  .095(2)  .0588(16)  .0129(18)  .0279(16)  .0018(18)
  C25  .102(3)  .144(4)  .109(3)  .021(3)  .077(2)  .007(3)
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 . 1.234(3) ?
  O2 C24 . 1.184(3) ?
  O3 C24 . 1.333(3) ?
  O3 C25 . 1.445(3) ?
  C1 C2 . 1.326(4) ?
  C1 C10 . 1.495(4) ?
  C1 H1 .  .9300 ?
  C2 C3 . 1.439(5) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.447(5) ?
  C4 C5 . 1.341(4) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.482(4) ?
  C5 C10 . 1.515(4) ?
  C6 C7 . 1.496(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.524(4) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C14 . 1.524(3) ?
  C8 C9 . 1.530(3) ?
  C8 H8 .  .9800 ?
  C9 C11 . 1.534(4) ?
  C9 C10 . 1.572(3) ?
  C9 H9 .  .9800 ?
  C10 C19 . 1.550(4) ?
  C11 C12 . 1.534(3) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.517(3) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C14 . 1.531(3) ?
  C13 C18 . 1.539(3) ?
  C13 C17 . 1.560(3) ?
  C14 C15 . 1.534(3) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.541(4) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.553(4) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 C20 . 1.525(4) ?
  C17 H17 .  .9800 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 C22 . 1.490(3) ?
  C20 C21 . 1.539(4) ?
  C20 H20 .  .9800 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.315(3) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.465(4) ?
  C23 H23 .  .9300 ?
  C25 H25A .  .9600 ?
  C25 H25B .  .9600 ?
  C25 H25C .  .9600 ?