#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011569.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_2011569
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1338
_journal_page_last  1342
_publ_section_title
;
Diels-Alder adducts of maleic anhydride and dienes:
new compounds by crystallization
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Degen, Alexander'
  'Egert, Ernst'
_chemical_formula_moiety  'C9 H8 O3'
_chemical_formula_sum  'C9 H8 O3'
_chemical_formula_weight  164.15
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a  5.926(2)
_cell_length_b  9.489(3)
_cell_length_c  13.452(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  756.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.441
_diffrn_ambient_temperature  173(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
  C1  .4506(3)  .38619(15)  .38354(11)  .0212(3) Uani d . 1 . . C
  H1  .5270  .2939  .3711  .025 Uiso calc R 1 . . H
  C2  .5923(3)  .48059(15)  .45206(11)  .0208(3) Uani d . 1 . . C
  H2  .7326  .4316  .4748  .025 Uiso calc R 1 . . H
  C3  .6486(3)  .61180(17)  .38476(12)  .0253(3) Uani d . 1 . . C
  H3  .7792  .6711  .4063  .030 Uiso calc R 1 . . H
  C4  .4273(4)  .68864(17)  .36767(13)  .0296(4) Uani d . 1 . . C
  H4  .3874  .7782  .3939  .036 Uiso calc R 1 . . H
  C5  .2991(3)  .60833(18)  .30933(13)  .0288(4) Uani d . 1 . . C
  H5  .1512  .6301  .2869  .035 Uiso calc R 1 . . H
  C6  .4315(3)  .47574(16)  .28505(12)  .0249(3) Uani d . 1 . . C
  H6  .3831  .4233  .2242  .030 Uiso calc R 1 . . H
  C7  .6743(3)  .53521(18)  .28384(12)  .0265(3) Uani d . 1 . . C
  H7A  .7016  .6007  .2278  .032 Uiso calc R 1 . . H
  H7B  .7910  .4606  .2851  .032 Uiso calc R 1 . . H
  C8  .2314(3)  .36648(16)  .43786(13)  .0246(3) Uani d . 1 . . C
  C9  .4384(3)  .51363(17)  .53771(12)  .0240(3) Uani d . 1 . . C
  O1  .2306(2)  .44609(13)  .52451(9)  .0276(3) Uani d . 1 . . O
  O2  .0700(2)  .29646(14)  .41689(11)  .0351(3) Uani d . 1 . . O
  O3  .4683(3)  .58680(15)  .60864(9)  .0352(4) Uani d . 1 . . O
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
  C1  .0238(7)  .0111(6)  .0286(7)  .0008(5)  .0015(6)  -.0004(5)
  C2  .0217(7)  .0156(6)  .0251(7)  .0004(6)  .0012(6)  .0006(5)
  C3  .0279(8)  .0194(7)  .0288(7)  -.0065(6)  .0042(6)  .0000(6)
  C4  .0385(10)  .0154(7)  .0351(8)  .0044(7)  .0124(8)  .0065(6)
  C5  .0270(8)  .0252(8)  .0342(8)  .0058(7)  .0039(7)  .0109(6)
  C6  .0269(8)  .0225(7)  .0253(7)  .0011(7)  -.0010(6)  .0003(6)
  C7  .0272(8)  .0258(8)  .0266(7)  .0007(7)  .0068(6)  .0017(6)
  C8  .0251(8)  .0142(6)  .0345(8)  .0009(6)  .0010(6)  .0050(6)
  C9  .0278(8)  .0184(7)  .0258(7)  .0022(6)  .0023(6)  .0044(5)
  O1  .0265(6)  .0230(6)  .0332(6)  .0026(5)  .0080(5)  .0030(5)
  O2  .0273(6)  .0241(6)  .0540(8)  -.0065(6)  -.0022(6)  .0069(6)
  O3  .0490(9)  .0299(7)  .0267(6)  .0018(6)  .0042(5)  -.0042(5)
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
  C1 C8 . 1.502(2) ?
  C1 C2 . 1.535(2) ?
  C1 C6 . 1.578(2) ?
  C1 H1 . 1.0000 ?
  C2 C9 . 1.503(2) ?
  C2 C3 . 1.575(2) ?
  C2 H2 . 1.0000 ?
  C3 C4 . 1.518(3) ?
  C3 C7 . 1.547(2) ?
  C3 H3 . 1.0000 ?
  C4 C5 . 1.332(3) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.518(2) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.545(2) ?
  C6 H6 . 1.0000 ?
  C7 H7A .  .9900 ?
  C7 H7B .  .9900 ?
  C8 O2 . 1.198(2) ?
  C8 O1 . 1.389(2) ?
  C9 O3 . 1.193(2) ?
  C9 O1 . 1.400(2) ?