#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011959.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_2011959
loop_
_publ_author_name
'Zukerman-Schpector, J.'
'Caracelli, I.'
'Vega, Mauricio'
'Constantino, Mauricio Gomes'
'Beatriz, Adilson'
'da Silva, Gil Valdo'
_publ_section_title
;
Two polycyclic compounds derived from a Diels-Alder reaction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              646
_journal_page_last               648
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H16 O5'
_chemical_formula_sum            'C12 H16 O5'
_chemical_formula_weight         240.25
_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
_cell_angle_beta                 94.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5450(10)
_cell_length_b                   10.7500(10)
_cell_length_c                   27.336(3)
_cell_measurement_temperature    293
_cell_volume                     2209.8(4)
_exptl_crystal_density_diffrn    1.444
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_flags' value 'd' changed to 'D' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011959
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 .5145(2) .37746(15) .12294(6) .0487(4) Uani 1 D 1 . . O
O2 .40985(17) .06233(14) .11975(5) .0384(4) Uani 1 D 1 . . O
O3 .96747(18) .16362(17) .17533(6) .0534(5) Uani 1 D 1 . . O
H3O .9372 .1178 .1411 .064 Uiso 1 D 1 R . H
O4 .32909(16) .17881(16) .05138(5) .0432(4) Uani 1 D 1 . . O
O5 .74248(17) .10451(15) .08970(5) .0416(4) Uani 1 D 1 . . O
C1 .4723(2) .2171(2) .18084(7) .0382(5) Uani 1 D 1 . . C
H1 .4188 .2488 .2098 .046 Uiso 1 calc 1 R . H
C2 .3940(3) .2797(2) .13359(7) .0409(5) Uani 1 D 1 . . C
H2 .2692 .3049 .1337 .049 Uiso 1 calc 1 R . H
C4 .6745(3) .3031(2) .12733(8) .0426(5) Uani 1 D 1 . . C
H4 .7819 .3506 .1219 .051 Uiso 1 calc 1 R . H
C5 .6264(2) .2071(2) .08736(7) .0375(5) Uani 1 D 1 . . C
H5 .6294 .2471 .0552 .045 Uiso 1 calc 1 R . H
C6 .4300(2) .1778(2) .09652(7) .0354(5) Uani 1 D 1 . . C
C8 .4345(3) .0799(2) .17260(7) .0379(5) Uani 1 D 1 . . C
H8 .3237 .0585 .1870 .046 Uiso 1 calc 1 R . H
C9 .5782(3) -.0054(2) .19291(7) .0420(5) Uani 1 D 1 . . C
H9 .5506 -.0887 .1974 .050 Uiso 1 calc 1 R . H
C10 .7427(3) .0320(2) .20482(7) .0441(5) Uani 1 D 1 . . C
H10 .8241 -.0281 .2166 .053 Uiso 1 calc 1 R . H
C11 .8095(3) .1612(2) .20115(7) .0427(5) Uani 1 D 1 . . C
H11 .8453 .1878 .2348 .051 Uiso 1 calc 1 R . H
C12 .6707(3) .2561(2) .18038(7) .0400(5) Uani 1 D 1 . . C
H12 .6857 .3297 .2014 .048 Uiso 1 calc 1 R . H
C13 .7111(3) .0236(3) .04885(8) .0539(6) Uani 1 D 1 . . C
H13A .7997 -.0407 .0505 .081 Uiso 1 calc 1 R . H
H13B .7169 .0700 .0190 .081 Uiso 1 calc 1 R . H
H13C .5953 -.0132 .0494 .081 Uiso 1 calc 1 R . H
C14 .1424(3) .1584(3) .05426(8) .0519(6) Uani 1 D 1 . . C
H14A .0831 .1598 .0218 .078 Uiso 1 calc 1 R . H
H14B .0949 .2228 .0737 .078 Uiso 1 calc 1 R . H
H14C .1244 .0791 .0692 .078 Uiso 1 calc 1 R . 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 .0493(9) .0391(9) .0568(9) .0008(7) -.0013(7) .0039(7)
O2 .0425(8) .0446(9) .0275(7) -.0091(7) -.0008(5) .0011(6)
O3 .0306(7) .0782(13) .0509(9) -.0031(8) .0001(6) -.0055(8)
O4 .0293(7) .0698(11) .0298(7) -.0035(7) -.0028(5) .0050(7)
O5 .0311(7) .0576(10) .0353(7) .0040(7) -.0015(5) -.0042(7)
C1 .0343(10) .0497(13) .0304(10) .0031(9) .0023(8) -.0057(9)
C2 .0339(10) .0476(14) .0410(11) .0034(9) .0021(8) -.0002(10)
C4 .0347(10) .0444(13) .0477(12) -.0075(9) -.0022(8) .0029(10)
C5 .0311(10) .0489(13) .0323(10) -.0024(9) .0016(7) .0064(9)
C6 .0294(9) .0469(13) .0292(9) -.0019(9) -.0019(7) .0055(9)
C8 .0345(10) .0521(14) .0273(9) -.0042(9) .0031(7) .0017(9)
C9 .0474(12) .0442(13) .0344(10) -.0013(10) .0029(8) .0078(9)
C10 .0449(12) .0539(15) .0326(10) .0095(10) -.0029(8) .0041(10)
C11 .0350(10) .0599(15) .0319(10) .0020(10) -.0046(8) -.0071(10)
C12 .0384(10) .0423(13) .0384(11) -.0029(9) -.0025(8) -.0101(9)
C13 .0531(13) .0686(18) .0393(12) .0112(12) -.0012(9) -.0111(12)
C14 .0316(10) .0800(19) .0427(12) -.0059(11) -.0053(9) .0036(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.435(3) yes
O1 C4 1.444(3) yes
O2 C6 1.408(2) yes
O2 C8 1.454(2) yes
O3 C11 1.434(2) no
O4 C6 1.396(2) no
O4 C14 1.434(2) no
O5 C5 1.406(3) no
O5 C13 1.420(3) no
C1 C8 1.516(3) no
C1 C2 1.531(3) no
C1 C12 1.555(3) no
C2 C6 1.532(3) no
C4 C5 1.525(3) no
C4 C12 1.538(3) no
C5 C6 1.555(2) no
C8 C9 1.492(3) no
C9 C10 1.319(3) yes
C10 C11 1.483(3) no
C11 C12 1.537(3) no