#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011959.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
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  646
_journal_page_last  648
_publ_section_title
;
Two polycyclic compounds derived from a Diels-Alder reaction
;
loop_
_publ_author_name
  'Zukerman-Schpector, J.'
  'Caracelli, I.'
  'Vega, Mauricio'
  'Constantino, Mauricio Gomes'
  'Beatriz, Adilson'
  'da Silva, Gil Valdo'
_chemical_formula_moiety  'C12 H16 O5'
_chemical_formula_sum  'C12 H16 O5'
_chemical_formula_weight  240.25
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  7.5450(10)
_cell_length_b  10.7500(10)
_cell_length_c  27.336(3)
_cell_angle_alpha  90
_cell_angle_beta  94.69(2)
_cell_angle_gamma  90
_cell_volume  2209.8(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.444
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