#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011313.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_2011313
loop_
_publ_author_name
'Newman, Jacob M.'
'Thompson, Hugh W.'
'Lalancette, Roger A.'
_publ_section_title
;
Two diastereomers of
(+-)-cis-2-(3-oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)-cyclohexanecarboxylic
 acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H20 O4'
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.32
_chemical_melting_point          474(2)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.11(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.372(7)
_cell_length_b                   10.467(9)
_cell_length_c                   11.901(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1416(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.240
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '472-476' was changed to '474(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 .5226(3) .7519(4) .5555(3) .1007(11) Uani d . 1 . . O
O2 .6491(2) .6445(3) .4484(2) .0717(8) Uani d . 1 . . O
O3 .8875(2) .4831(3) .4112(3) .0849(9) Uani d . 1 . . O
O4 .9972(3) .6557(3) .4385(3) .0884(10) Uani d . 1 . . O
C1 .6439(3) .5640(4) .3489(3) .0614(10) Uani d . 1 . . C
C3 .5380(3) .6856(4) .4745(3) .0701(11) Uani d . 1 . . C
C3A .4564(3) .6343(4) .3910(3) .0637(10) Uani d . 1 . . C
C4 .3269(3) .6592(5) .3855(4) .0858(13) Uani d . 1 . . C
C5 .2799(5) .6207(9) .2736(6) .151(3) Uani d . 1 . . C
C6 .3251(5) .5033(6) .2291(6) .129(2) Uani d . 1 . . C
C7A .5148(3) .5630(4) .3177(3) .0632(10) Uani d . 1 . . C
C7 .4592(4) .4927(4) .2213(4) .0815(13) Uani d . 1 . . C
C8 .7280(3) .6140(4) .2594(3) .0640(10) Uani d . 1 . . C
C9 .8393(3) .6770(4) .3083(3) .0619(10) Uani d . 1 . . C
C10 .9204(4) .7220(4) .2126(4) .0837(13) Uani d . 1 . . C
C11 .9509(4) .6126(5) .1344(4) .1010(16) Uani d . 1 . . C
C12 .8406(5) .5556(6) .0836(4) .1101(18) Uani d . 1 . . C
C13 .7563(4) .5088(4) .1740(3) .0832(13) Uani d . 1 . . C
C14 .9083(3) .5958(4) .3896(3) .0645(10) Uani d . 1 . . C
H1 .6678 .4772 .3701 .074 Uiso calc R 1 . . H
H4 1.044(3) .593(4) .498(3) .080 Uiso d . 1 . . H
H4A .2881 .6109 .4437 .103 Uiso calc R 1 . . H
H4B .3118 .7493 .3979 .103 Uiso calc R 1 . . H
H5A .1951 .6131 .2781 .181 Uiso calc R 1 . . H
H5B .2962 .6886 .2207 .181 Uiso calc R 1 . . H
H6A .2913 .4911 .1544 .155 Uiso calc R 1 . . H
H6B .2976 .4337 .2756 .155 Uiso calc R 1 . . H
H7A .4826 .4036 .2237 .098 Uiso calc R 1 . . H
H7B .4849 .5289 .1509 .098 Uiso calc R 1 . . H
H8A .6852 .6807 .2177 .077 Uiso calc R 1 . . H
H9A .8146 .7535 .3490 .074 Uiso calc R 1 . . H
H10A .8813 .7890 .1698 .100 Uiso calc R 1 . . H
H10B .9923 .7573 .2451 .100 Uiso calc R 1 . . H
H11A 1.0007 .6439 .0751 .121 Uiso calc R 1 . . H
H11B .9941 .5475 .1760 .121 Uiso calc R 1 . . H
H12A .8614 .4844 .0357 .132 Uiso calc R 1 . . H
H12B .8011 .6192 .0372 .132 Uiso calc R 1 . . H
H13A .7915 .4367 .2133 .100 Uiso calc R 1 . . H
H13B .6838 .4797 .1382 .100 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 .094(2) .119(3) .089(2) -.0041(19) .0186(17) -.031(2)
O2 .0554(14) .097(2) .0625(15) -.0054(14) -.0015(12) -.0066(14)
O3 .0748(19) .0740(19) .105(2) .0019(16) -.0281(16) .0185(17)
O4 .0767(19) .0802(19) .107(2) -.0083(16) -.0293(17) .0167(17)
C1 .060(2) .068(2) .057(2) .0058(19) -.0041(16) -.0042(18)
C3 .064(2) .074(3) .072(2) -.003(2) .007(2) -.002(2)
C3A .054(2) .064(2) .073(2) -.0038(19) -.0023(18) .008(2)
C4 .054(2) .101(3) .102(3) .000(2) -.002(2) .023(3)
C5 .067(3) .210(8) .175(6) .019(4) -.041(4) -.019(6)
C6 .091(4) .129(5) .165(6) -.019(4) -.055(4) -.023(4)
C7A .060(2) .059(2) .070(2) -.0066(19) -.0123(18) .0085(19)
C7 .086(3) .071(3) .086(3) -.012(2) -.025(2) -.003(2)
C8 .059(2) .076(2) .057(2) .0153(19) -.0013(16) .0016(19)
C9 .057(2) .066(2) .062(2) .0115(18) .0054(17) .0067(18)
C10 .074(3) .090(3) .087(3) .018(2) .015(2) .023(2)
C11 .089(3) .130(4) .085(3) .033(3) .027(3) .022(3)
C12 .122(4) .144(5) .064(3) .041(4) .011(3) -.010(3)
C13 .086(3) .092(3) .072(3) .020(3) -.004(2) -.017(2)
C14 .054(2) .074(3) .065(2) .011(2) .0003(18) .003(2)
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 . 1.203(5) ?
O2 C3 . 1.375(5) ?
O2 C1 . 1.454(4) ?
O3 C14 . 1.231(5) y
O4 C14 . 1.315(5) y
C1 C7A . 1.508(5) ?
C1 C8 . 1.537(5) ?
C3 C3A . 1.449(6) ?
C3A C7A . 1.334(5) ?
C3A C4 . 1.496(5) ?
C4 C5 . 1.482(8) ?
C5 C6 . 1.436(8) ?
C6 C7 . 1.534(7) ?
C7A C7 . 1.493(5) ?
C8 C9 . 1.532(5) ?
C8 C13 . 1.536(5) ?
C9 C14 . 1.498(5) ?
C9 C10 . 1.552(5) ?
C10 C11 . 1.520(6) ?
C11 C12 . 1.506(7) ?
C12 C13 . 1.535(6) ?
O4 H4 . 1.09(4) ?
C1 H1 . .9800 ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 H8A . .9800 ?
C9 H9A . .9800 ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?