#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008409.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_2008409
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Diethyl 2-anthracen-9-ylmethylenemalonate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Elazami, Mohamed'
  'Bitit, Najib'
  'Kerbal, Abdelali'
  'Fahim, Mohamed'
  'El-Bali, Brahim'
  'Bolte, Michael'
_chemical_formula_sum  'C22 H20 O4'
_chemical_formula_weight  348.38
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.985(2)
_cell_length_b  14.839(3)
_cell_length_c  12.744(3)
_cell_angle_alpha  90.00
_cell_angle_beta  108.810(10)
_cell_angle_gamma  90.00
_cell_volume  1787.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.295
_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 0.3726(2) 0.64728(13) 0.65610(16) 0.0240(5) Uani d . 1 . . C
  H1 0.3388 0.6835 0.5915 0.029 Uiso calc R 1 . . H
  C2 0.5013(2) 0.66778(13) 0.72500(16) 0.0223(4) Uani d . 1 . . C
  C3 0.5753(2) 0.74805(14) 0.69788(17) 0.0238(5) Uani d . 1 . . C
  O3 0.52381(16) 0.79753(10) 0.61994(12) 0.0353(4) Uani d . 1 . . O
  O4 0.70559(15) 0.75816(9) 0.77071(12) 0.0291(4) Uani d . 1 . . O
  C5 0.7837(2) 0.83858(14) 0.75651(18) 0.0296(5) Uani d . 1 . . C
  H5A 0.7408 0.8934 0.7764 0.035 Uiso calc R 1 . . H
  H5B 0.7809 0.8439 0.6784 0.035 Uiso calc R 1 . . H
  C6 0.9332(2) 0.82858(15) 0.83099(18) 0.0343(5) Uani d . 1 . . C
  H6A 0.9882 0.8814 0.8232 0.051 Uiso calc R 1 . . H
  H6B 0.9746 0.7742 0.8105 0.051 Uiso calc R 1 . . H
  H6C 0.9348 0.8236 0.9081 0.051 Uiso calc R 1 . . H
  C7 0.5760(2) 0.61227(14) 0.82584(17) 0.0251(5) Uani d . 1 . . C
  O7 0.62278(18) 0.53813(11) 0.82050(13) 0.0434(4) Uani d . 1 . . O
  O8 0.58219(15) 0.65501(10) 0.91932(11) 0.0304(4) Uani d . 1 . . O
  C9 0.6537(3) 0.60826(16) 1.02368(17) 0.0370(6) Uani d . 1 . . C
  H9A 0.7571 0.6184 1.0458 0.044 Uiso calc R 1 . . H
  H9B 0.6356 0.5426 1.0149 0.044 Uiso calc R 1 . . H
  C10 0.5965(3) 0.64530(17) 1.11022(18) 0.0422(6) Uani d . 1 . . C
  H10A 0.6426 0.6151 1.1811 0.063 Uiso calc R 1 . . H
  H10B 0.4943 0.6349 1.0876 0.063 Uiso calc R 1 . . H
  H10C 0.6155 0.7102 1.1185 0.063 Uiso calc R 1 . . H
  C11 0.2759(2) 0.57468(13) 0.66821(16) 0.0223(5) Uani d . 1 . . C
  C12 0.2125(2) 0.57868(13) 0.75319(16) 0.0218(4) Uani d . 1 . . C
  C13 0.2399(2) 0.64932(14) 0.83420(16) 0.0248(5) Uani d . 1 . . C
  H13 0.3059 0.6952 0.8335 0.030 Uiso calc R 1 . . H
  C14 0.1732(2) 0.65194(14) 0.91216(17) 0.0285(5) Uani d . 1 . . C
  H14 0.1948 0.6990 0.9656 0.034 Uiso calc R 1 . . H
  C15 0.0719(2) 0.58552(14) 0.91482(18) 0.0307(5) Uani d . 1 . . C
  H15 0.0261 0.5884 0.9695 0.037 Uiso calc R 1 . . H
  C16 0.0408(2) 0.51793(14) 0.83916(17) 0.0276(5) Uani d . 1 . . C
  H16 -0.0279 0.4742 0.8410 0.033 Uiso calc R 1 . . H
  C17 0.1096(2) 0.51102(13) 0.75611(16) 0.0227(5) Uani d . 1 . . C
  C18 0.0763(2) 0.44273(13) 0.67660(16) 0.0246(5) Uani d . 1 . . C
  H18 0.0094 0.3981 0.6797 0.030 Uiso calc R 1 . . H
  C19 0.1376(2) 0.43754(13) 0.59257(16) 0.0229(5) Uani d . 1 . . C
  C20 0.1009(2) 0.36882(14) 0.50966(17) 0.0283(5) Uani d . 1 . . C
  H20 0.0358 0.3231 0.5133 0.034 Uiso calc R 1 . . H
  C21 0.1571(2) 0.36750(15) 0.42557(18) 0.0339(6) Uani d . 1 . . C
  H21 0.1293 0.3220 0.3703 0.041 Uiso calc R 1 . . H
  C22 0.2575(2) 0.43391(14) 0.42005(17) 0.0310(5) Uani d . 1 . . C
  H22 0.2964 0.4323 0.3612 0.037 Uiso calc R 1 . . H
  C23 0.2982(2) 0.49987(14) 0.49871(16) 0.0273(5) Uani d . 1 . . C
  H23 0.3669 0.5428 0.4947 0.033 Uiso calc R 1 . . H
  C24 0.2388(2) 0.50540(13) 0.58754(15) 0.0227(5) Uani d . 1 . . C
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 0.0293(12) 0.0237(11) 0.0211(10) 0.0008(9) 0.0111(9) 0.0019(9)
  C2 0.0248(11) 0.0226(11) 0.0222(10) -0.0009(9) 0.0115(9) -0.0016(9)
  C3 0.0253(11) 0.0252(11) 0.0234(11) 0.0006(9) 0.0112(9) -0.0020(9)
  O3 0.0350(9) 0.0332(9) 0.0343(9) -0.0052(7) 0.0066(7) 0.0103(7)
  O4 0.0251(8) 0.0292(8) 0.0315(8) -0.0056(6) 0.0070(7) 0.0045(6)
  C5 0.0277(12) 0.0267(12) 0.0348(12) -0.0063(9) 0.0106(10) 0.0007(10)
  C6 0.0310(13) 0.0348(13) 0.0374(13) -0.0039(10) 0.0114(11) -0.0030(10)
  C7 0.0233(12) 0.0248(11) 0.0288(12) -0.0029(9) 0.0107(9) 0.0008(9)
  O7 0.0604(12) 0.0316(9) 0.0374(9) 0.0140(8) 0.0148(8) 0.0028(7)
  O8 0.0346(9) 0.0330(9) 0.0221(8) 0.0069(7) 0.0073(7) 0.0032(6)
  C9 0.0391(14) 0.0424(14) 0.0280(12) 0.0120(11) 0.0090(11) 0.0103(11)
  C10 0.0444(15) 0.0547(16) 0.0259(12) 0.0126(12) 0.0094(11) 0.0096(11)
  C11 0.0199(11) 0.0221(10) 0.0236(11) 0.0011(8) 0.0049(9) 0.0043(9)
  C12 0.0196(11) 0.0233(10) 0.0209(10) 0.0028(8) 0.0041(9) 0.0026(9)
  C13 0.0232(11) 0.0254(11) 0.0250(11) -0.0017(9) 0.0068(9) -0.0014(9)
  C14 0.0302(12) 0.0291(12) 0.0270(11) 0.0015(10) 0.0102(10) -0.0036(9)
  C15 0.0354(13) 0.0336(13) 0.0283(12) 0.0018(10) 0.0174(10) 0.0008(10)
  C16 0.0268(12) 0.0290(12) 0.0297(12) -0.0021(9) 0.0128(10) 0.0032(9)
  C17 0.0206(11) 0.0238(11) 0.0219(11) 0.0012(8) 0.0042(9) 0.0039(9)
  C18 0.0238(11) 0.0235(11) 0.0264(11) -0.0014(9) 0.0079(9) 0.0039(9)
  C19 0.0222(11) 0.0219(11) 0.0226(11) 0.0032(9) 0.0044(9) 0.0017(8)
  C20 0.0316(12) 0.0231(11) 0.0277(12) 0.0009(9) 0.0061(10) -0.0005(9)
  C21 0.0416(14) 0.0276(12) 0.0298(13) 0.0054(10) 0.0077(11) -0.0056(10)
  C22 0.0356(13) 0.0325(12) 0.0272(12) 0.0088(10) 0.0134(10) -0.0014(10)
  C23 0.0278(12) 0.0280(12) 0.0270(11) 0.0032(9) 0.0104(10) 0.0041(10)
  C24 0.0215(11) 0.0251(11) 0.0203(11) 0.0045(9) 0.0052(9) 0.0023(9)
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 C2 . 1.336(3) ?
  C1 C11 . 1.488(3) ?
  C2 C3 . 1.500(3) ?
  C2 C7 . 1.506(3) ?
  C3 O3 . 1.209(2) ?
  C3 O4 . 1.341(2) ?
  O4 C5 . 1.469(2) ?
  C5 C6 . 1.496(3) ?
  C7 O7 . 1.206(2) ?
  C7 O8 . 1.333(2) ?
  O8 C9 . 1.466(2) ?
  C9 C10 . 1.500(3) ?
  C11 C24 . 1.416(3) ?
  C11 C12 . 1.421(3) ?
  C12 C13 . 1.434(3) ?
  C12 C17 . 1.446(3) ?
  C13 C14 . 1.363(3) ?
  C14 C15 . 1.420(3) ?
  C15 C16 . 1.356(3) ?
  C16 C17 . 1.439(3) ?
  C17 C18 . 1.395(3) ?
  C18 C19 . 1.397(3) ?
  C19 C20 . 1.429(3) ?
  C19 C24 . 1.442(3) ?
  C20 C21 . 1.361(3) ?
  C21 C22 . 1.423(3) ?
  C22 C23 . 1.366(3) ?
  C23 C24 . 1.440(3) ?
_cod_database_code 2008409