#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011561.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_2011561
loop_
_publ_author_name
'Rajalakshmi, K.'
'Pattabhi, Vasantha'
'Venkatesan, C. S.'
'Nadamuni, G.'
'Srikrishna, A.'
_publ_section_title
;
24(R)-Acetyloxy-1\a,2\a-epoxycholesta-4,6-dien-3-one hydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e538
_journal_page_last               e538
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C29 H42 O4, H2 O'
_chemical_formula_sum            'C29 H44 O5'
_chemical_formula_weight         472.64
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.642(3)
_cell_length_b                   11.719(2)
_cell_length_c                   10.977(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1301.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.206
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 -.0854(3) 1.8844(3) .0756(3) .0670(9) Uani d . 1 . . O
O2 -.1021(3) 1.5957(3) .1111(3) .0555(7) Uani d . 1 . . O
O3 .3554(2) .8864(3) .9399(2) .0453(6) Uani d . 1 . . O
O4 .1624(3) .8141(3) .9464(3) .0678(9) Uani d . 1 . . O
C1 .0359(4) 1.5926(4) .1243(3) .0478(9) Uani d . 1 . . C
H1 .0610 1.5387 .0677 .057 Uiso calc R 1 . . H
C2 -.0438(4) 1.6889(4) .0602(4) .0506(9) Uani d . 1 . . C
H2 -.0648 1.6938 -.0331 .061 Uiso calc R 1 . . H
C3 -.0375(4) 1.7967(4) .1312(4) .0477(9) Uani d . 1 . . C
C4 .0241(4) 1.7899(4) .2703(4) .0494(9) Uani d . 1 . . C
H4 .0130 1.8512 .3199 .059 Uiso calc R 1 . . H
C5 .0952(4) 1.7006(4) .3300(3) .0433(8) Uani d . 1 . . C
C6 .1415(5) 1.6968(4) .4687(4) .0559(11) Uani d . 1 . . C
H6 .1273 1.7602 .5137 .067 Uiso calc R 1 . . H
C7 .2039(5) 1.6063(4) .5356(4) .0537(10) Uani d . 1 . . C
H7 .2307 1.6095 .6246 .064 Uiso calc R 1 . . H
C8 .2314(4) 1.5016(4) .4727(3) .0438(8) Uani d . 1 . . C
H8 .3211 1.5083 .4668 .053 Uiso calc R 1 . . H
C9 .1357(4) 1.4910(3) .3352(3) .0390(8) Uani d . 1 . . C
H9 .0470 1.4828 .3434 .047 Uiso calc R 1 . . H
C10 .1339(3) 1.6025(4) .2590(3) .0410(8) Uani d . 1 . . C
C11 .1616(5) 1.3822(4) .2691(3) .0524(10) Uani d . 1 . . C
H11A .0927 1.3740 .1876 .063 Uiso calc R 1 . . H
H11B .2451 1.3902 .2517 .063 Uiso calc R 1 . . H
C12 .1660(5) 1.2753(4) .3478(3) .0519(10) Uani d . 1 . . C
H12A .1909 1.2111 .3043 .062 Uiso calc R 1 . . H
H12B .0783 1.2602 .3533 .062 Uiso calc R 1 . . H
C13 .2639(4) 1.2843(3) .4842(3) .0408(8) Uani d . 1 . . C
C14 .2250(4) 1.3914(4) .5447(3) .0424(8) Uani d . 1 . . C
H14 .1320 1.3813 .5394 .051 Uiso calc R 1 . . H
C15 .3035(5) 1.3823(4) .6861(4) .0582(11) Uani d . 1 . . C
H15A .3913 1.4142 .7027 .070 Uiso calc R 1 . . H
H15B .2589 1.4218 .7386 .070 Uiso calc R 1 . . H
C16 .3102(5) 1.2547(4) .7126(3) .0537(11) Uani d . 1 . . C
H16A .2593 1.2358 .7695 .064 Uiso calc R 1 . . H
H16B .4011 1.2314 .7531 .064 Uiso calc R 1 . . H
C17 .2524(4) 1.1927(4) .5825(3) .0436(8) Uani d . 1 . . C
H17 .1579 1.1820 .5698 .052 Uiso calc R 1 . . H
C18 .4057(4) 1.2893(5) .4795(5) .0609(12) Uani d . 1 . . C
H18A .4243 1.2217 .4389 .091 Uiso calc R 1 . . H
H18B .4656 1.2942 .5650 .091 Uiso calc R 1 . . H
H18C .4162 1.3552 .4315 .091 Uiso calc R 1 . . H
C19 .2694(4) 1.6302(4) .2444(5) .0599(12) Uani d . 1 . . C
H19A .2957 1.5696 .1987 .090 Uiso calc R 1 . . H
H19B .3334 1.6381 .3276 .090 Uiso calc R 1 . . H
H19C .2639 1.7003 .1977 .090 Uiso calc R 1 . . H
C20 .3119(4) 1.0738(4) .5832(3) .0463(9) Uani d . 1 . . C
H20 .4079 1.0833 .6065 .056 Uiso calc R 1 . . H
C21 .2671(6) 1.0148(5) .4531(4) .0696(14) Uani d . 1 . . C
H21A .1729 1.0209 .4173 .104 Uiso calc R 1 . . H
H21B .2918 .9357 .4634 .104 Uiso calc R 1 . . H
H21C .3085 1.0505 .3967 .104 Uiso calc R 1 . . H
C22 .2845(4) .9979(4) .6854(4) .0512(10) Uani d . 1 . . C
H22A .2848 1.0450 .7582 .061 Uiso calc R 1 . . H
H22B .1969 .9652 .6509 .061 Uiso calc R 1 . . H
C23 .3830(4) .9025(4) .7313(4) .0506(10) Uani d . 1 . . C
H23A .4695 .9357 .7710 .061 Uiso calc R 1 . . H
H23B .3875 .8592 .6574 .061 Uiso calc R 1 . . H
C24 .3533(4) .8201(4) .8264(3) .0431(9) Uani d . 1 . . C
H24 .2646 .7883 .7882 .052 Uiso calc R 1 . . H
C25 .4510(4) .7234(4) .8664(4) .0512(10) Uani d . 1 . . C
H25 .4499 .6826 .7881 .061 Uiso calc R 1 . . H
C26 .4119(5) .6376(5) .9527(5) .0665(12) Uani d . 1 . . C
H26A .4240 .6712 1.0353 .100 Uiso calc R 1 . . H
H26B .4663 .5707 .9621 .100 Uiso calc R 1 . . H
H26C .3208 .6167 .9150 .100 Uiso calc R 1 . . H
C27 .5931(4) .7633(5) .9299(5) .0678(14) Uani d . 1 . . C
H27A .6240 .8032 .8683 .102 Uiso calc R 1 . . H
H27B .6486 .6984 .9615 .102 Uiso calc R 1 . . H
H27C .5958 .8135 .9998 .102 Uiso calc R 1 . . H
C28 .2567(4) .8735(4) .9903(4) .0469(9) Uani d . 1 . . C
C29 .2819(5) .9406(5) 1.1110(4) .0606(11) Uani d . 1 . . C
H29A .2001 .9525 1.1289 .091 Uiso calc R 1 . . H
H29B .3197 1.0131 1.1011 .091 Uiso calc R 1 . . H
H29C .3421 .8996 1.1805 .091 Uiso calc R 1 . . H
O1W .0684(19) .5921(16) .7944(15) .298(8) Uani d . 1 . . O
H1W .095(5) .658(5) .846(5) .126(14) Uiso d . 1 . . H
H2W .082(5) .520(5) .850(5) .125(14) Uiso d . 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 .083(2) .059(2) .0609(18) .0183(19) .0247(16) .0202(17)
O2 .0548(16) .0564(19) .0486(14) -.0057(14) .0061(12) .0047(14)
O3 .0443(13) .0523(16) .0420(12) -.0032(13) .0172(10) .0013(12)
O4 .0548(17) .075(2) .081(2) -.0157(17) .0318(16) -.0098(19)
C1 .057(2) .052(2) .0351(17) .0089(19) .0152(16) .0070(17)
C2 .056(2) .055(3) .0396(17) .0035(19) .0134(16) .0063(19)
C3 .0464(19) .048(2) .051(2) .0047(18) .0191(16) .0085(19)
C4 .053(2) .046(2) .050(2) .0008(19) .0175(16) -.0020(18)
C5 .0432(18) .045(2) .0396(17) -.0037(16) .0096(14) -.0005(16)
C6 .068(3) .050(3) .0430(19) -.001(2) .0083(18) -.0088(19)
C7 .067(3) .049(3) .0355(18) -.003(2) .0028(17) -.0022(18)
C8 .0413(18) .048(2) .0377(16) -.0021(17) .0066(14) .0011(17)
C9 .0404(17) .045(2) .0319(15) .0024(15) .0111(13) .0018(15)
C10 .0414(17) .046(2) .0375(16) .0006(16) .0146(14) .0039(16)
C11 .073(3) .052(3) .0299(16) .005(2) .0139(16) .0009(18)
C12 .071(3) .049(3) .0322(17) .005(2) .0112(17) .0005(16)
C13 .0447(18) .047(2) .0314(16) .0037(17) .0123(14) .0033(15)
C14 .0454(18) .049(2) .0318(16) -.0012(17) .0098(14) .0019(16)
C15 .074(3) .056(3) .0367(19) .000(2) .0055(18) .0004(19)
C16 .068(3) .061(3) .0293(17) .008(2) .0111(16) .0047(17)
C17 .0399(18) .055(2) .0373(16) .0033(17) .0135(14) .0069(17)
C18 .057(2) .066(3) .070(3) .011(2) .034(2) .019(2)
C19 .052(2) .062(3) .075(3) .002(2) .033(2) .021(2)
C20 .0468(19) .055(3) .0399(18) .0019(17) .0170(15) .0068(17)
C21 .102(4) .057(3) .047(2) .009(3) .019(2) .004(2)
C22 .051(2) .057(3) .050(2) .007(2) .0226(17) .013(2)
C23 .0486(19) .061(3) .0473(19) .0073(19) .0224(16) .0138(19)
C24 .0443(18) .049(2) .0371(17) -.0001(16) .0143(14) .0009(16)
C25 .057(2) .054(3) .0428(18) .007(2) .0154(16) .0069(18)
C26 .078(3) .054(3) .069(3) .011(2) .025(2) .016(2)
C27 .053(2) .082(4) .066(3) .014(2) .015(2) .024(3)
C28 .0479(19) .051(2) .0458(18) .0047(19) .0208(15) .0089(18)
C29 .076(3) .061(3) .051(2) .006(2) .029(2) .004(2)
O1W .349(18) .22(2) .308(19) .027(17) .074(15) -.006(18)
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 . 1.223(5) yes
O2 C1 . 1.431(5) yes
O2 C2 . 1.451(5) yes
O3 C28 . 1.339(4) yes
O3 C24 . 1.462(4) yes
O4 C28 . 1.194(5) yes
C1 C2 . 1.456(6) ?
C1 C10 . 1.526(5) ?
C1 H1 . .9800 ?
C2 C3 . 1.475(6) ?
C2 H2 . .9800 ?
C3 C4 . 1.465(6) ?
C4 C5 . 1.339(6) ?
C4 H4 . .9300 ?
C5 C6 . 1.449(5) ?
C5 C10 . 1.515(6) ?
C6 C7 . 1.342(6) ?
C6 H6 . .9300 ?
C7 C8 . 1.481(6) ?
C7 H7 . .9300 ?
C8 C14 . 1.527(6) ?
C8 C9 . 1.543(5) ?
C8 H8 . .9800 ?
C9 C11 . 1.533(6) ?
C9 C10 . 1.548(5) ?
C9 H9 . .9800 ?
C10 C19 . 1.535(5) ?
C11 C12 . 1.515(6) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.541(5) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C18 . 1.527(5) ?
C13 C14 . 1.535(6) ?
C13 C17 . 1.554(5) ?
C14 C15 . 1.522(5) ?
C14 H14 . .9800 ?
C15 C16 . 1.522(7) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 C17 . 1.549(5) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C20 . 1.530(6) ?
C17 H17 . .9800 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.524(6) ?
C20 C22 . 1.529(5) ?
C20 H20 . .9800 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 C23 . 1.509(6) ?
C22 H22A . .9700 ?
C22 H22B . .9700 ?
C23 C24 . 1.525(5) ?
C23 H23A . .9700 ?
C23 H23B . .9700 ?
C24 C25 . 1.509(6) ?
C24 H24 . .9800 ?
C25 C27 . 1.529(6) ?
C25 C26 . 1.526(6) ?
C25 H25 . .9800 ?
C26 H26A . .9600 ?
C26 H26B . .9600 ?
C26 H26C . .9600 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 C29 . 1.492(6) ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
O1W H1W . .94(5) yes
O1W H2W . 1.03(5) yes