#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007077.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_2007077
loop_
_publ_author_name
'Lalancette*, Roger A.'
'Thompson, Hugh W.'
'Brunskill, Andrew P. J.'
_publ_section_title
;
(+)-3-Oxo-23,24-dinor-5\a-cholan-22-oic Acid:
Hydrogen-Bonding Patterns in a Steroidal Keto Acid and its Monohydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              421
_journal_page_last               424
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C22 H36 O4'
_chemical_formula_iupac          'C22 H34 O3, H2 O1'
_chemical_formula_moiety         'C22 H36 O4'
_chemical_formula_structural     'C22 H36 O4'
_chemical_formula_sum            'C22 H36 O4'
_chemical_formula_weight         364.51
_chemical_melting_point          526
_chemical_name_common
;
22,23-Bisnor-5\a-cholanic acid-3-one Monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.696(3)
_cell_length_b                   6.168(2)
_cell_length_c                   26.784(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2057.1(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      1.180(10)
_refine_ls_R_factor_obs          .044
_refine_ls_wR_factor_obs         .106
_[local]_cod_cif_authors_sg_H-M  'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '526K' was changed to '526' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 .1049(14) .0444(10) .0291(9) .0008(10) .0025(9) .0020(8)
O2 .0855(12) .0425(9) .0425(10) .0030(9) .0313(9) .0003(8)
O3 .125(2) .0358(9) .0525(12) .0072(10) .0433(12) .0027(8)
O4 .125(2) .0394(13) .107(2) .0055(12) .072(2) .0105(11)
C1 .0531(14) .0471(14) .0329(12) .0072(11) .0111(10) .0028(10)
C2 .068(2) .0520(14) .0355(12) .0044(13) .0177(11) .0042(12)
C3 .076(2) .0329(12) .0347(13) .0003(12) .0044(12) .0025(10)
C4 .0575(15) .0547(14) .0363(13) -.0030(12) -.0088(11) .0056(12)
C5 .0493(13) .0337(11) .0370(12) -.0036(9) .0026(10) .0008(10)
C6 .0389(12) .068(2) .0449(14) -.0056(12) -.0030(10) .0104(13)
C7 .0423(14) .072(2) .0452(15) -.0078(12) .0073(11) .0100(12)
C8 .0383(12) .0345(12) .0370(12) -.0019(9) .0074(9) .0010(9)
C9 .0423(12) .0268(9) .0302(11) .0003(9) .0092(9) -.0009(8)
C10 .0400(11) .0294(12) .0291(11) .0004(9) .0049(9) .0002(9)
C11 .0367(12) .0592(15) .0329(12) .0026(10) .0096(9) .0079(11)
C12 .0397(12) .0508(14) .0327(11) .0053(10) .0073(9) .0078(11)
C13 .0430(12) .0273(11) .0287(11) -.0028(9) .0097(9) .0014(8)
C14 .0421(12) .0342(11) .0359(11) -.0060(10) .0086(9) .0020(10)
C15 .0435(14) .086(2) .0469(14) -.0044(14) .0149(11) .016(2)
C16 .056(2) .079(2) .048(2) -.0035(14) .0217(12) .0189(14)
C17 .0500(12) .0303(11) .0319(11) -.0046(10) .0115(9) -.0010(9)
C18 .070(2) .0341(12) .0383(12) -.0068(11) .0093(11) .0007(10)
C19 .0587(14) .0305(12) .0387(12) -.0038(10) .0059(10) .0031(10)
C20 .0580(14) .0393(12) .0331(11) -.0048(11) .0144(10) -.0010(9)
C21 .055(2) .107(2) .0390(14) -.003(2) .0072(11) .013(2)
C22 .0587(14) .0353(12) .0314(11) .0040(10) .0117(11) .0006(9)
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 .2366(2) .6425(3) -.02371(6) .0609(5) Uani d . 1 . O
O2 .35908(15) .2539(3) .47219(6) .0543(5) Uani d . 1 . O
O3 .4071(2) -.0299(3) .43141(7) .0677(6) Uani d . 1 . O
H3 .3829(9) -.1047(3) .4576(10) .080 Uiso calc R 1 . H
O4 .3403(3) -.2997(4) .49320(11) .0841(8) Uani d . 1 . O
HW1 .354(3) -.413(8) .486(2) .101(14) Uiso d . 1 . H
HW2 .292(3) -.308(8) .5070(10) .108(16) Uiso d . 1 . H
C1 .3882(2) .5468(4) .10462(8) .0440(6) Uani d . 1 . C
C2 .3694(2) .6513(5) .05163(9) .0508(6) Uani d . 1 . C
C3 .2562(2) .6460(4) .02265(9) .0488(6) Uani d . 1 . C
C4 .1693(2) .6577(5) .05253(8) .0519(6) Uani d . 1 . C
C5 .1931(2) .5473(4) .10498(8) .0408(5) Uani d . 1 . C
C6 .1031(2) .5825(5) .13374(9) .0522(6) Uani d . 1 . C
C7 .1229(2) .4626(5) .18442(9) .0533(7) Uani d . 1 . C
C8 .2320(2) .5167(3) .21706(8) .0366(5) Uani d . 1 . C
C9 .3223(2) .4786(3) .18686(8) .0328(5) Uani d . 1 . C
C10 .3043(2) .6119(3) .13638(8) .0331(5) Uani d . 1 . C
C11 .4342(2) .5042(4) .22041(8) .0426(6) Uani d . 1 . C
C12 .4500(2) .3778(4) .27063(8) .0410(5) Uani d . 1 . C
C13 .3631(2) .4322(3) .30091(8) .0326(5) Uani d . 1 . C
C14 .2546(2) .3846(4) .26580(8) .0373(5) Uani d . 1 . C
C15 .1735(2) .3946(6) .30104(9) .0578(7) Uani d . 1 . C
C16 .2369(2) .3105(5) .35226(10) .0597(8) Uani d . 1 . C
C17 .3541(2) .2821(4) .34640(8) .0369(5) Uani d . 1 . C
C18 .3728(2) .6699(4) .31859(9) .0477(6) Uani d . 1 . C
C19 .3114(2) .8570(3) .14743(9) .0432(5) Uani d . 1 . C
C20 .4340(2) .3141(4) .39751(8) .0428(5) Uani d . 1 . C
C21 .5497(2) .2569(7) .39476(10) .0671(8) Uani d . 1 . C
C22 .3972(2) .1791(4) .43766(8) .0414(5) Uani d . 1 . C
H1A .4589 .5876 .12305 .059(2) Uiso calc R 1 . H
H1B .3872 .3904 .10075 .059(2) Uiso calc R 1 . H
H2A .3925 .8014 .05540 .059(2) Uiso calc R 1 . H
H2B .4146 .5785 .03157 .059(2) Uiso calc R 1 . H
H4A .1052 .5924 .03256 .059(2) Uiso calc R 1 . H
H4B .1534 .8092 .05734 .059(2) Uiso calc R 1 . H
H5A .1960 .3911 .09869 .041(2) Uiso calc R 1 . H
H6A .0361 .5328 .11306 .059(2) Uiso calc R 1 . H
H6B .0962 .7364 .13986 .059(2) Uiso calc R 1 . H
H7A .0670 .5004 .20290 .059(2) Uiso calc R 1 . H
H7B .1188 .3077 .17806 .059(2) Uiso calc R 1 . H
H8A .2321 .6705 .22624 .041(2) Uiso calc R 1 . H
H9A .3166 .3259 .17657 .041(2) Uiso calc R 1 . H
H11A .4874 .4560 .20133 .059(2) Uiso calc R 1 . H
H11B .4470 .6568 .22802 .059(2) Uiso calc R 1 . H
H12A .4483 .2235 .26343 .059(2) Uiso calc R 1 . H
H12B .5199 .4121 .29097 .059(2) Uiso calc R 1 . H
H14A .2573 .2327 .25539 .041(2) Uiso calc R 1 . H
H15A .1119 .3032 .28851 .059(2) Uiso calc R 1 . H
H15B .1491 .5421 .30423 .059(2) Uiso calc R 1 . H
H16A .2325 .4134 .37919 .059(2) Uiso calc R 1 . H
H16B .2076 .1730 .36075 .059(2) Uiso calc R 1 . H
H17A .3621 .1325 .33540 .041(2) Uiso calc R 1 . H
H18A .3205(8) .6992(7) .3392(5) .064(5) Uiso calc R 1 . H
H18B .3604(11) .7637(4) .28942(9) .064(5) Uiso calc R 1 . H
H18C .4435(4) .6953(7) .3382(4) .064(5) Uiso calc R 1 . H
H19A .2594(9) .8961(6) .1675(5) .073(5) Uiso calc R 1 . H
H19B .2972(12) .9357(4) .11590(9) .073(5) Uiso calc R 1 . H
H19C .3821(4) .8921(5) .1658(5) .073(5) Uiso calc R 1 . H
H20A .4319 .4669 .40733 .041(2) Uiso calc R 1 . H
H21A .5759(6) .357(2) .3727(7) .095(7) Uiso calc R 1 . H
H21B .5523(3) .1125(15) .3817(8) .095(7) Uiso calc R 1 . H
H21C .5937(4) .265(4) .4282(2) .095(7) Uiso calc R 1 . H
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 . 1.218(2) y
O2 C22 . 1.216(3) y
O3 C22 . 1.309(3) y
C1 C2 . 1.535(3) ?
C1 C10 . 1.540(3) ?
C2 C3 . 1.495(4) ?
C3 C4 . 1.485(4) ?
C4 C5 . 1.537(3) ?
C5 C6 . 1.514(3) ?
C5 C10 . 1.547(3) ?
C6 C7 . 1.523(3) ?
C7 C8 . 1.523(3) ?
C8 C14 . 1.518(3) ?
C8 C9 . 1.545(3) ?
C9 C11 . 1.534(3) ?
C9 C10 . 1.561(3) ?
C10 C19 . 1.540(3) ?
C11 C12 . 1.534(3) ?
C12 C13 . 1.528(3) ?
C13 C14 . 1.537(3) ?
C13 C18 . 1.539(3) ?
C13 C17 . 1.552(3) ?
C14 C15 . 1.528(3) ?
C15 C16 . 1.539(4) ?
C16 C17 . 1.536(3) ?
C17 C20 . 1.549(3) ?
C20 C22 . 1.505(3) ?
C20 C21 . 1.527(4) ?