#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011571.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_2011571
_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 H10 O4'
_chemical_formula_sum  'C9 H10 O4'
_chemical_formula_weight  182.17
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  10.999(2)
_cell_length_b  7.3890(10)
_cell_length_c  10.410(2)
_cell_angle_alpha  90
_cell_angle_beta  98.75(3)
_cell_angle_gamma  90
_cell_volume  836.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.447
_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  .1539(2)  .7981(4)  .3321(2)  .0199(6) Uani d . 1 . . C
  H1  .1085  .7814  .2421  .024 Uiso calc R 1 . . H
  C11  .1000(2)  .6637(4)  .4161(3)  .0208(6) Uani d . 1 . . C
  O11  .04417(18)  .7081(3)  .50377(19)  .0280(5) Uani d . 1 . . O
  O12  .10889(19)  .4943(3)  .3781(2)  .0294(5) Uani d . 1 . . O
  H12  .0700  .4266  .4224  .035 Uiso calc R 1 . . H
  C2  .2941(2)  .7881(4)  .3204(3)  .0229(6) Uani d . 1 . . C
  H2  .3018  .7641  .2275  .028 Uiso calc R 1 . . H
  C21  .3751(2)  .6575(4)  .4033(3)  .0237(6) Uani d . 1 . . C
  O21  .36102(19)  .6043(3)  .51021(19)  .0344(6) Uani d . 1 . . O
  O22  .4710(2)  .6116(4)  .3478(2)  .0473(7) Uani d . 1 . . O
  H22  .5214  .5535  .4011  .057 Uiso calc R 1 . . H
  C3  .3360(3)  .9902(4)  .3534(3)  .0274(7) Uani d . 1 . . C
  H3  .4161 1.0272  .3270  .033 Uiso calc R 1 . . H
  C4  .3234(3) 1.0230(4)  .4945(3)  .0306(7) Uani d . 1 . . C
  H4  .3891 1.0365  .5644  .037 Uiso calc R 1 . . H
  C5  .2050(3) 1.0295(4)  .5032(3)  .0259(6) Uani d . 1 . . C
  H5  .1702 1.0495  .5801  .031 Uiso calc R 1 . . H
  C6  .1348(2)  .9992(4)  .3684(3)  .0233(6) Uani d . 1 . . C
  H6  .0478 1.0431  .3539  .028 Uiso calc R 1 . . H
  C7  .2215(3) 1.0907(4)  .2860(3)  .0293(7) Uani d . 1 . . C
  H7A  .2268 1.2234  .2989  .035 Uiso calc R 1 . . H
  H7B  .2014 1.0616  .1924  .035 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
  C1  .0189(13)  .0200(14)  .0201(13)  .0045(11)  .0003(10)  -.0004(11)
  C11  .0186(13)  .0216(14)  .0208(13)  .0021(11)  -.0020(10)  -.0009(11)
  O11  .0320(11)  .0264(11)  .0279(11)  -.0023(9)  .0121(9)  -.0040(9)
  O12  .0363(12)  .0212(11)  .0337(12)  .0003(9)  .0146(9)  -.0025(9)
  C2  .0222(14)  .0288(16)  .0183(13)  .0067(12)  .0046(10)  .0036(11)
  C21  .0206(13)  .0280(15)  .0228(14)  .0061(11)  .0044(11)  -.0001(12)
  O21  .0317(12)  .0473(14)  .0264(11)  .0187(10)  .0116(9)  .0140(10)
  O22  .0417(14)  .0721(19)  .0319(12)  .0374(13)  .0182(10)  .0188(12)
  C3  .0202(14)  .0297(16)  .0334(16)  -.0013(12)  .0071(12)  .0053(13)
  C4  .0280(16)  .0292(17)  .0328(16)  -.0049(13)  -.0008(12)  -.0008(13)
  C5  .0319(16)  .0199(14)  .0261(15)  -.0012(12)  .0050(12)  -.0036(12)
  C6  .0213(14)  .0204(14)  .0285(15)  .0057(11)  .0044(11)  .0023(11)
  C7  .0323(16)  .0257(16)  .0311(16)  .0057(13)  .0082(12)  .0076(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
  C1 C11 . 1.503(4) ?
  C1 C6 . 1.555(4) ?
  C1 C2 . 1.567(4) ?
  C1 H1 . 1.0000 ?
  C11 O11 . 1.220(3) ?
  C11 O12 . 1.320(3) ?
  O12 H12 .  .8400 ?
  C2 C21 . 1.495(4) ?
  C2 C3 . 1.585(4) ?
  C2 H2 . 1.0000 ?
  C21 O21 . 1.213(3) ?
  C21 O22 . 1.322(3) ?
  O22 H22 .  .8400 ?
  C3 C4 . 1.516(4) ?
  C3 C7 . 1.536(4) ?
  C3 H3 . 1.0000 ?
  C4 C5 . 1.320(4) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.511(4) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.533(4) ?
  C6 H6 . 1.0000 ?
  C7 H7A .  .9900 ?
  C7 H7B .  .9900 ?