#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009058.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_2009058
loop_
_publ_author_name
'Brewster, Matthew A.'
'Carducci, Michael D.'
'Rainier, Jon D.'
_publ_section_title
;
The Diels--Alder adduct
(3aS,7aR,4S)-1,3,3a,4,5,7a-hexahydro-7-methyl-3-oxoisobenzofuran-4-carboxylic
acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H12 O4'
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.20
_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                 97.727(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9860(17)
_cell_length_b                   7.0350(11)
_cell_length_c                   11.1186(17)
_cell_measurement_temperature    293(2)
_cell_volume                     929.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.403
_[local]_cod_cif_authors_sg_H-M  'P 21/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               2009058
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 .94735(11) .22364(18) .24575(12) .0476(4) Uani d . 1 . . O
O2 .92623(14) .4659(2) .11754(14) .0676(5) Uani d . 1 . . O
H1 .9645(19) .529(3) .182(2) .081 Uiso d . 1 . . H
O3 .70832(12) -.26299(18) -.01121(13) .0563(4) Uani d . 1 . . O
C4 .83149(15) -.0286(3) .07840(16) .0399(5) Uani d . 1 . . C
H4A .8955 -.0856 .1299 .048 Uiso calc R 1 . . H
C9 .91631(15) .2851(3) .14547(18) .0410(5) Uani d . 1 . . C
C6 .76486(16) .2653(3) -.03546(17) .0455(5) Uani d . 1 . . C
H6A .7833 .3971 -.0494 .055 Uiso calc R 1 . . H
H6B .7480 .2034 -.1138 .055 Uiso calc R 1 . . H
C3 .72878(16) -.0324(3) .14639(17) .0437(5) Uani d . 1 . . C
H3A .7533 -.0305 .2341 .052 Uiso calc R 1 . . H
C1 .66412(17) .2565(3) .02997(18) .0461(5) Uani d . 1 . . C
H1A .6090 .3488 .0113 .055 Uiso calc R 1 . . H
C5 .86559(16) .1678(3) .03812(16) .0397(5) Uani d . 1 . . C
H5A .9235 .1505 -.0153 .048 Uiso calc R 1 . . H
C7 .79801(19) -.1564(3) -.0288(2) .0490(5) Uani d . 1 . . C
C2 .64695(16) .1283(3) .11210(17) .0440(5) Uani d . 1 . . C
O4 .83982(14) -.1692(2) -.12098(15) .0710(5) Uani d . 1 . . O
C8 .6791(2) -.2276(3) .1087(2) .0593(6) Uani d . 1 . . C
H8A .7109 -.3248 .1650 .071 Uiso calc R 1 . . H
H8C .5980 -.2268 .1072 .071 Uiso calc R 1 . . H
C10 .54509(19) .1311(4) .1776(2) .0685(7) Uani d . 1 . . C
H10A .5464 .0220 .2297 .103 Uiso calc PR .50 . . H
H10B .4782 .1282 .1195 .103 Uiso calc PR .50 . . H
H10C .5457 .2448 .2254 .103 Uiso calc PR .50 . . H
H10D .5004 .2413 .1534 .103 Uiso calc PR .50 . . H
H10E .5687 .1351 .2636 .103 Uiso calc PR .50 . . H
H10F .5012 .0186 .1576 .103 Uiso calc PR .50 . . 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 .0555(9) .0417(8) .0420(8) .0021(6) -.0061(7) -.0012(6)
O2 .0930(12) .0402(9) .0599(10) -.0149(8) -.0258(9) .0035(8)
O3 .0602(10) .0403(8) .0643(10) -.0029(7) -.0071(8) -.0125(7)
C4 .0432(12) .0329(11) .0399(11) .0054(8) -.0079(9) -.0041(9)
C9 .0405(11) .0354(11) .0456(12) .0013(8) .0000(9) -.0011(9)
C6 .0543(13) .0383(11) .0404(11) -.0015(9) -.0067(10) .0015(9)
C3 .0540(13) .0381(11) .0370(11) -.0020(9) -.0016(9) .0011(9)
C1 .0443(12) .0383(11) .0505(12) .0101(9) -.0121(10) -.0043(10)
C5 .0422(11) .0389(11) .0365(10) .0017(8) -.0001(8) -.0042(9)
C7 .0493(14) .0381(12) .0557(14) .0084(10) -.0072(11) -.0079(10)
C2 .0419(12) .0448(12) .0430(11) .0025(9) -.0032(9) -.0091(10)
O4 .0742(11) .0739(12) .0651(11) .0026(8) .0097(9) -.0281(9)
C8 .0685(15) .0449(13) .0631(15) -.0062(11) .0033(12) .0004(11)
C10 .0547(15) .0807(18) .0707(16) .0021(12) .0101(12) -.0132(13)
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 C9 . 1.207(2) ?
O2 C9 . 1.319(2) ?
O2 H1 . .91(3) ?
O3 C7 . 1.346(3) ?
O3 C8 . 1.445(3) ?
C4 C7 . 1.504(3) ?
C4 C5 . 1.525(2) ?
C4 C3 . 1.529(3) ?
C4 H4A . .9800 ?
C9 C5 . 1.510(2) ?
C6 C1 . 1.492(3) ?
C6 C5 . 1.527(2) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C3 C2 . 1.512(3) ?
C3 C8 . 1.532(3) ?
C3 H3A . .9800 ?
C1 C2 . 1.319(3) ?
C1 H1A . .9300 ?
C5 H5A . .9800 ?
C7 O4 . 1.203(3) ?
C2 C10 . 1.503(3) ?
C8 H8A . .9700 ?
C8 H8C . .9700 ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C10 H10D . .9600 ?
C10 H10E . .9600 ?
C10 H10F . .9600 ?