#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011312.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_2011312
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          445.0(10)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.180(10)
_cell_angle_beta                 88.200(10)
_cell_angle_gamma                85.61(2)
_cell_formula_units_Z            2
_cell_length_a                   6.652(2)
_cell_length_b                   10.616(4)
_cell_length_c                   11.038(4)
_cell_measurement_temperature    293(2)
_cell_volume                     711.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.235
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '444-446' was changed to '445.0(10)'
- 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               2011312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 .80540(18) .56041(14) .60286(13) .0579(4) Uani d . 1 . . O
O2 .48334(16) .64264(11) .60146(11) .0407(3) Uani d . 1 . . O
O3 .4272(2) .91003(14) .65943(12) .0586(4) Uani d . 1 . . O
O4 .2717(2) .93710(13) .47315(12) .0570(4) Uani d . 1 . . O
C1 .2882(2) .58538(16) .64482(15) .0359(4) Uani d . 1 . . C
C3 .6301(3) .53716(18) .62922(16) .0395(4) Uani d . 1 . . C
C3A .5355(2) .40492(17) .69056(15) .0362(4) Uani d . 1 A . C
C4 .6387(3) .26234(17) .73623(17) .0463(4) Uani d . 1 . . C
C5 .489(3) .1550(14) .7665(14) .061(3) Uani d P .351(11) A 1 C
C6 .3114(15) .1823(7) .8462(14) .067(3) Uani d P .351(11) A 1 C
C5' .4905(13) .1563(8) .8223(7) .0594(15) Uani d P .649(11) A 2 C
C6' .2806(6) .1866(4) .7606(8) .0654(15) Uani d P .649(11) A 2 C
C7 .1887(3) .32496(18) .7541(2) .0552(5) Uani d . 1 . . C
C7A .3382(2) .43209(16) .69956(15) .0367(4) Uani d . 1 A . C
C8 .1894(2) .64056(16) .74287(15) .0355(4) Uani d . 1 . . C
C9 .1195(2) .79612(16) .67575(16) .0390(4) Uani d . 1 . . C
C10 .0184(3) .84559(19) .77873(18) .0512(5) Uani d . 1 . . C
C11 .1440(3) .80718(18) .90404(17) .0512(5) Uani d . 1 . . C
C12 .2033(3) .65251(18) .96661(17) .0504(5) Uani d . 1 . . C
C13 .3154(3) .60468(17) .86779(16) .0430(4) Uani d . 1 . . C
C14 .2863(3) .88605(16) .60161(16) .0410(4) Uani d . 1 . . C
H1 .2002 .6121 .5676 .043 Uiso calc R 1 . . H
H3 .5059 .9579 .6045 .088 Uiso calc PR .31(3) . . H
H4 .3690 .9821 .4401 .086 Uiso calc PR .69(3) . . H
H4A .7303 .2578 .6678 .056 Uiso calc PR .351(11) A 1 H
H4B .7174 .2436 .8149 .056 Uiso calc PR .351(11) A 1 H
H4A' .7579 .2565 .7864 .056 Uiso d PR .649(11) A 2 H
H4B' .6798 .2431 .6609 .056 Uiso d PR .649(11) A 2 H
H5A .5550 .0646 .8167 .073 Uiso calc PR .351(11) A 1 H
H5B .4404 .1556 .6845 .073 Uiso calc PR .351(11) A 1 H
H6A .3601 .1893 .9251 .080 Uiso calc PR .351(11) A 1 H
H6B .2235 .1068 .8735 .080 Uiso calc PR .351(11) A 1 H
H5'A .5421 .0645 .8330 .071 Uiso calc PR .649(11) A 2 H
H5'B .4813 .1582 .9094 .071 Uiso calc PR .649(11) A 2 H
H6'A .2897 .1883 .6720 .078 Uiso calc PR .649(11) A 2 H
H6'B .1948 .1140 .8131 .078 Uiso calc PR .649(11) A 2 H
H7A .1217 .3138 .6826 .066 Uiso calc PR .351(11) A 1 H
H7B .0875 .3519 .8059 .066 Uiso calc PR .351(11) A 1 H
H7A' .0696 .3526 .7001 .066 Uiso d PR .649(11) A 2 H
H7B' .1503 .3157 .8419 .066 Uiso d PR .649(11) A 2 H
H8 .0659 .5920 .7731 .043 Uiso calc R 1 . . H
H9 .0161 .8058 .6107 .047 Uiso calc R 1 . . H
H10A -.0067 .9451 .7377 .061 Uiso calc R 1 . . H
H10B -.1109 .8059 .8036 .061 Uiso calc R 1 . . H
H11A .2647 .8578 .8820 .061 Uiso calc R 1 . . H
H11B .0667 .8334 .9673 .061 Uiso calc R 1 . . H
H12A .0831 .6023 .9972 .061 Uiso calc R 1 . . H
H12B .2889 .6319 1.0428 .061 Uiso calc R 1 . . H
H13A .3460 .5056 .9092 .052 Uiso calc R 1 . . H
H13B .4418 .6485 .8435 .052 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 .0404(8) .0617(9) .0710(9) -.0131(6) .0074(6) -.0250(7)
O2 .0421(6) .0362(6) .0420(6) -.0092(5) .0084(5) -.0133(5)
O3 .0761(9) .0606(9) .0415(7) -.0308(7) .0040(7) -.0188(6)
O4 .0671(9) .0560(8) .0349(7) -.0091(7) -.0014(6) -.0038(6)
C1 .0362(9) .0386(9) .0336(8) -.0070(7) .0013(7) -.0148(7)
C3 .0400(10) .0465(10) .0358(9) -.0072(8) .0022(7) -.0201(8)
C3A .0412(10) .0385(9) .0330(8) -.0056(7) .0018(7) -.0183(7)
C4 .0509(11) .0455(11) .0441(10) .0008(9) .0005(8) -.0203(9)
C5 .080(6) .037(4) .069(8) -.005(3) .014(7) -.027(6)
C6 .076(6) .040(4) .086(7) -.022(3) .033(5) -.025(4)
C5' .072(3) .036(2) .065(4) -.0037(18) .000(4) -.015(3)
C6' .067(3) .0391(19) .093(4) -.0160(16) .004(2) -.027(2)
C7 .0501(11) .0438(11) .0762(14) -.0140(9) .0143(10) -.0281(10)
C7A .0423(10) .0372(9) .0361(9) -.0091(7) .0037(7) -.0194(7)
C8 .0384(9) .0326(9) .0348(9) -.0079(7) .0038(7) -.0122(7)
C9 .0413(9) .0373(9) .0364(9) -.0009(7) -.0039(7) -.0128(7)
C10 .0579(12) .0431(10) .0506(11) .0040(9) .0055(9) -.0185(9)
C11 .0699(13) .0437(11) .0428(10) -.0041(9) .0098(9) -.0209(9)
C12 .0709(13) .0450(11) .0347(9) -.0040(9) .0028(9) -.0154(8)
C13 .0549(11) .0362(9) .0361(9) .0010(8) -.0024(8) -.0132(7)
C14 .0569(11) .0282(9) .0351(9) -.0008(8) -.0020(8) -.0100(7)
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 . 1.212(2) ?
O2 C3 . 1.369(2) ?
O2 C1 . 1.4596(19) ?
O3 C14 . 1.248(2) y
O4 C14 . 1.301(2) y
C1 C7A . 1.503(2) ?
C1 C8 . 1.535(2) ?
C3 C3A . 1.472(2) ?
C3A C7A . 1.331(2) ?
C3A C4 . 1.504(2) ?
C4 C5 . 1.497(15) ?
C4 C5' . 1.545(8) ?
C5 C6 . 1.533(19) ?
C6 C7 . 1.617(10) ?
C5' C6' . 1.527(11) ?
C6' C7 . 1.523(5) ?
C7 C7A . 1.492(2) ?
C8 C13 . 1.532(2) ?
C8 C9 . 1.552(2) ?
C9 C14 . 1.512(2) ?
C9 C10 . 1.549(2) ?
C10 C11 . 1.530(3) ?
C11 C12 . 1.527(3) ?
C12 C13 . 1.530(2) ?
O3 H3 . .8200 ?
O4 H4 . .8200 ?
C1 H1 . .9800 ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C4 H4A' . .9650 ?
C4 H4B' . .9605 ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C5' H5'A . .9700 ?
C5' H5'B . .9700 ?
C6' H6'A . .9700 ?
C6' H6'B . .9700 ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C7 H7A' . .9601 ?
C7 H7B' . .9626 ?
C8 H8 . .9800 ?
C9 H9 . .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 ?