#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/04/2200457.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_2200457
loop_
_publ_author_name
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
(1S*,4S*,5R*,8R*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o566
_journal_page_last               o567
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H16 O3'
_chemical_formula_moiety         'C18 H16 O3'
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4160(10)
_cell_length_b                   7.5200(10)
_cell_length_c                   19.4870(10)
_cell_measurement_temperature    150(2)
_cell_volume                     2774.7(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.342
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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               2200457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 .07450(7) .2916(2) .34285(9) .0348(4) Uani d . 1 . . O
O2 .22067(7) .0174(2) .46476(9) .0354(4) Uani d . 1 . . O
O3 .00184(7) .0704(2) .33285(9) .0382(4) Uani d . 1 . . O
C1 .05818(11) .1159(3) .33989(12) .0302(5) Uani d . 1 . . C
C2 .11744(11) .0022(3) .34348(13) .0315(5) Uani d . 1 . . C
H2 .0998 -.0823 .2987 .046(7) Uiso calc R 1 . . H
C3 .17074(10) .1339(3) .33991(13) .0312(5) Uani d . 1 . . C
H3 .1720 .1287 .2893 .037(6) Uiso calc R 1 . . H
C4 .14588(10) .3167(3) .35418(13) .0302(5) Uani d . 1 . . C
H4 .1767 .3511 .4095 .023(5) Uiso calc R 1 . . H
C5 .16173(10) -.0976(3) .42139(13) .0315(5) Uani d . 1 . . C
H5 .1805 -.2086 .4094 .028(5) Uiso calc R 1 . . H
C6 .24032(11) .0813(3) .40766(14) .0371(6) Uani d . 1 . . C
H6A .2637 -.0133 .3926 .044(7) Uiso calc R 1 . . H
H6B .2725 .1847 .4276 .040(6) Uiso calc R 1 . . H
C7 .08997(11) .5192(3) .23582(13) .0350(6) Uani d . 1 . . C
H7 .0452 .4661 .2210 .042(6) Uiso calc R 1 . . H
C8 .09694(12) .6527(3) .19024(14) .0409(6) Uani d . 1 . . C
H8 .0567 .6921 .1448 .044(7) Uiso calc R 1 . . H
C9 .16205(12) .7277(3) .21082(15) .0410(6) Uani d . 1 . . C
H9 .1666 .8167 .1788 .042(6) Uiso calc R 1 . . H
C10 .22031(12) .6746(3) .27718(15) .0396(6) Uani d . 1 . . C
H10 .2651 .7269 .2913 .042(6) Uiso calc R 1 . . H
C11 .21346(11) .5436(3) .32364(14) .0360(6) Uani d . 1 . . C
H11 .2536 .5082 .3701 .034(6) Uiso calc R 1 . . H
C12 .14846(11) .4642(3) .30268(13) .0299(5) Uani d . 1 . . C
C13 .11114(11) -.3256(3) .47345(15) .0408(6) Uani d . 1 . . C
H13 .1217 -.4113 .4445 .050(7) Uiso calc R 1 . . H
C14 .08009(13) -.3801(3) .51884(17) .0519(7) Uani d . 1 . . C
H14 .0699 -.5022 .5212 .076(9) Uiso calc R 1 . . H
C15 .06434(12) -.2559(3) .56027(15) .0451(6) Uani d . 1 . . C
H15 .0435 -.2923 .5916 .063(8) Uiso calc R 1 . . H
C16 .07874(11) -.0796(3) .55638(13) .0392(6) Uani d . 1 . . C
H16 .0674 .0057 .5848 .065(8) Uiso calc R 1 . . H
C17 .10979(11) -.0244(3) .51127(13) .0337(5) Uani d . 1 . . C
H17 .1194 .0981 .5087 .038(6) Uiso calc R 1 . . H
C18 .12677(10) -.1495(3) .46991(12) .0296(5) Uani d . 1 . . C
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 .0270(8) .0444(9) .0465(10) .0046(7) .0283(8) .0013(7)
O2 .0220(8) .0508(10) .0411(10) .0004(7) .0212(7) .0031(7)
O3 .0243(8) .0625(11) .0359(9) -.0014(7) .0207(7) .0014(8)
C1 .0246(11) .0493(14) .0230(12) .0006(10) .0163(10) -.0008(10)
C2 .0278(11) .0422(13) .0348(13) -.0013(9) .0234(10) -.0050(10)
C3 .0285(12) .0399(12) .0387(13) .0015(9) .0269(11) -.0023(10)
C4 .0228(11) .0424(13) .0327(13) .0013(9) .0192(10) -.0041(10)
C5 .0238(11) .0390(13) .0409(13) .0017(9) .0227(10) -.0020(10)
C6 .0279(12) .0450(14) .0533(16) .0044(10) .0313(12) .0052(11)
C7 .0278(12) .0402(13) .0419(14) -.0050(10) .0203(11) -.0033(10)
C8 .0367(14) .0466(14) .0395(15) -.0004(11) .0179(12) .0020(11)
C9 .0439(15) .0425(14) .0526(16) -.0018(11) .0358(14) .0006(12)
C10 .0315(13) .0448(14) .0566(17) -.0054(10) .0323(13) -.0075(12)
C11 .0243(12) .0481(14) .0417(14) .0032(10) .0205(11) -.0023(11)
C12 .0271(11) .0355(12) .0380(13) .0002(9) .0242(11) -.0062(10)
C13 .0369(13) .0411(14) .0598(17) .0092(10) .0355(13) .0052(11)
C14 .0507(16) .0444(16) .082(2) .0097(12) .0494(16) .0166(14)
C15 .0364(14) .0622(17) .0509(16) .0089(12) .0324(13) .0129(13)
C16 .0245(12) .0631(16) .0375(14) -.0006(11) .0207(11) -.0058(12)
C17 .0252(11) .0439(14) .0385(14) -.0022(10) .0202(11) -.0053(10)
C18 .0191(10) .0397(13) .0346(13) .0055(9) .0163(10) .0021(10)
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 C1 . 1.361(3) ?
O1 C4 . 1.451(2) ?
O2 C5 . 1.435(2) ?
O2 C6 . 1.444(2) ?
O3 C1 . 1.199(2) ?
C1 C2 . 1.505(3) ?
C2 C3 . 1.537(3) ?
C2 C5 . 1.556(3) ?
C2 H2 . 1.0000 ?
C3 C6 . 1.510(3) ?
C3 C4 . 1.546(3) ?
C3 H3 . 1.0000 ?
C4 C12 . 1.514(3) ?
C4 H4 . 1.0000 ?
C5 C18 . 1.506(3) ?
C5 H5 . 1.0000 ?
C6 H6A . .9900 ?
C6 H6B . .9900 ?
C7 C12 . 1.383(3) ?
C7 C8 . 1.394(3) ?
C7 H7 . .9500 ?
C8 C9 . 1.379(3) ?
C8 H8 . .9500 ?
C9 C10 . 1.371(3) ?
C9 H9 . .9500 ?
C10 C11 . 1.391(3) ?
C10 H10 . .9500 ?
C11 C12 . 1.389(3) ?
C11 H11 . .9500 ?
C13 C18 . 1.376(3) ?
C13 C14 . 1.394(3) ?
C13 H13 . .9500 ?
C14 C15 . 1.376(3) ?
C14 H14 . .9500 ?
C15 C16 . 1.372(3) ?
C15 H15 . .9500 ?
C16 C17 . 1.391(3) ?
C16 H16 . .9500 ?
C17 C18 . 1.393(3) ?
C17 H17 . .9500 ?