#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013186.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_2013186
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o156
_journal_page_last  o158
_publ_section_title
;
cis-Stilbene derivative
;
loop_
_publ_author_name
  'SethuSankar, K.'
  'Saravanan, S.'
  'Velmurugan, D.'
  'Parvez, Masood'
_chemical_name_common  'stilbene'
_chemical_formula_moiety  'C15 H10 N4 O9'
_chemical_formula_sum  'C15 H10 N4 O9'
_chemical_formula_iupac  'C15 H10 N4 O9'
_chemical_formula_weight  390.27
_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  7.096(4)
_cell_length_b  8.550(3)
_cell_length_c  28.101(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.87(3)
_cell_angle_gamma  90.00
_cell_volume  1704.7(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.521
_diffrn_ambient_temperature  293(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 0.1874(2) 0.1860(2) 0.52822(6) 0.0855(5) Uani d . 1 . . O
  O2 0.4469(3) 0.2238(2) 0.56743(5) 0.0942(6) Uani d . 1 . . O
  O3 1.1528(3) -0.0702(3) 0.34689(7) 0.1049(7) Uani d . 1 . . O
  O4 1.2314(2) 0.0131(3) 0.41697(7) 0.1040(6) Uani d . 1 . . O
  O5 1.1444(3) 0.2907(3) 0.32908(8) 0.1183(8) Uani d . 1 . . O
  O6 1.1386(3) 0.2623(3) 0.25500(8) 0.1344(9) Uani d . 1 . . O
  O7 0.3657(4) -0.0256(3) 0.21271(7) 0.1239(9) Uani d . 1 . . O
  O8 0.5474(4) 0.1373(2) 0.17860(5) 0.1054(7) Uani d . 1 . . O
  O9 0.1993(2) 0.43552(17) 0.46735(5) 0.0709(4) Uani d . 1 . . O
  N1 0.3538(3) 0.22431(18) 0.53070(5) 0.0622(4) Uani d . 1 . . N
  N2 1.1235(2) 0.0062(2) 0.38283(7) 0.0730(5) Uani d . 1 . . N
  N3 1.0710(3) 0.2431(2) 0.29384(7) 0.0737(5) Uani d . 1 . . N
  N4 0.5007(4) 0.0607(2) 0.21280(6) 0.0830(6) Uani d . 1 . . N
  C1 0.6226(2) 0.19939(19) 0.47871(5) 0.0501(4) Uani d . 1 . . C
  H1 0.6785 0.1353 0.5016 0.060 Uiso calc R 1 . . H
  C2 0.4501(2) 0.26703(19) 0.48702(5) 0.0507(4) Uani d . 1 . . C
  C3 0.3652(2) 0.37135(19) 0.45504(6) 0.0524(4) Uani d . 1 . . C
  C4 0.4622(3) 0.4054(2) 0.41373(6) 0.0550(4) Uani d . 1 . . C
  H4 0.4127 0.4779 0.3923 0.066 Uiso calc R 1 . . H
  C5 0.6306(2) 0.3332(2) 0.40424(6) 0.0526(4) Uani d . 1 . . C
  H5 0.6909 0.3557 0.3759 0.063 Uiso calc R 1 . . H
  C6 0.7133(2) 0.22707(19) 0.43592(5) 0.0485(4) Uani d . 1 . . C
  C7 0.8888(2) 0.1438(2) 0.42611(6) 0.0538(4) Uani d . 1 . . C
  H7 0.9696 0.1252 0.4519 0.065 Uiso calc R 1 . . H
  C8 0.9433(2) 0.0922(2) 0.38397(6) 0.0533(4) Uani d . 1 . . C
  C9 0.8334(2) 0.09022(18) 0.33887(6) 0.0496(4) Uani d . 1 . . C
  C10 0.6604(2) 0.0123(2) 0.33830(6) 0.0544(4) Uani d . 1 . . C
  H10 0.6183 -0.0345 0.3661 0.065 Uiso calc R 1 . . H
  C11 0.5508(3) 0.0032(2) 0.29757(6) 0.0595(5) Uani d . 1 . . C
  H11 0.4355 -0.0484 0.2977 0.071 Uiso calc R 1 . . H
  C12 0.6152(3) 0.0721(2) 0.25666(6) 0.0600(5) Uani d . 1 . . C
  C13 0.7851(3) 0.1492(2) 0.25508(6) 0.0621(5) Uani d . 1 . . C
  H13 0.8268 0.1941 0.2270 0.075 Uiso calc R 1 . . H
  C14 0.8908(3) 0.15779(19) 0.29608(6) 0.0546(4) Uani d . 1 . . C
  C15 0.1127(3) 0.5435(3) 0.43490(9) 0.0773(6) Uani d . 1 . . C
  H15A 0.1939 0.6321 0.4308 0.116 Uiso calc R 1 . . H
  H15B -0.0055 0.5777 0.4474 0.116 Uiso calc R 1 . . H
  H15C 0.0916 0.4931 0.4047 0.116 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
  O1 0.0840(10) 0.0847(10) 0.0890(11) 0.0046(8) 0.0348(8) 0.0213(8)
  O2 0.1245(14) 0.1098(13) 0.0486(8) 0.0069(11) 0.0149(8) 0.0170(8)
  O3 0.0861(11) 0.1192(15) 0.1100(13) 0.0423(10) 0.0247(10) -0.0232(11)
  O4 0.0688(9) 0.1294(16) 0.1133(14) 0.0377(10) -0.0148(10) 0.0005(12)
  O5 0.1076(14) 0.155(2) 0.0931(13) -0.0649(14) 0.0158(11) -0.0068(13)
  O6 0.1398(19) 0.162(2) 0.1027(14) -0.0639(16) 0.0551(14) 0.0205(14)
  O7 0.170(2) 0.1087(15) 0.0912(13) -0.0568(15) -0.0463(13) 0.0033(11)
  O8 0.187(2) 0.0796(11) 0.0495(8) -0.0126(12) -0.0097(10) 0.0004(7)
  O9 0.0733(8) 0.0713(9) 0.0689(8) 0.0283(7) 0.0235(6) 0.0139(6)
  N1 0.0851(11) 0.0508(8) 0.0514(9) 0.0146(7) 0.0211(8) 0.0070(6)
  N2 0.0569(9) 0.0753(11) 0.0870(12) 0.0183(8) 0.0136(9) 0.0052(9)
  N3 0.0797(11) 0.0624(10) 0.0798(12) -0.0113(8) 0.0280(9) 0.0101(9)
  N4 0.1380(18) 0.0552(9) 0.0553(10) -0.0070(11) -0.0105(10) -0.0090(8)
  C1 0.0642(10) 0.0477(8) 0.0384(8) 0.0075(7) 0.0009(6) 0.0016(6)
  C2 0.0651(10) 0.0451(8) 0.0423(8) 0.0056(7) 0.0113(7) 0.0009(6)
  C3 0.0615(9) 0.0469(8) 0.0490(9) 0.0116(7) 0.0091(7) 0.0001(7)
  C4 0.0676(10) 0.0526(9) 0.0448(8) 0.0144(8) 0.0031(7) 0.0075(7)
  C5 0.0617(9) 0.0552(9) 0.0413(8) 0.0068(7) 0.0100(7) 0.0049(7)
  C6 0.0527(8) 0.0502(9) 0.0427(8) 0.0053(7) 0.0029(6) 0.0000(6)
  C7 0.0520(9) 0.0584(10) 0.0510(9) 0.0060(7) 0.0011(7) 0.0075(7)
  C8 0.0461(8) 0.0539(9) 0.0602(9) 0.0079(7) 0.0093(7) 0.0066(7)
  C9 0.0526(8) 0.0464(8) 0.0504(9) 0.0055(6) 0.0170(7) 0.0005(6)
  C10 0.0584(9) 0.0569(10) 0.0483(8) -0.0025(7) 0.0165(7) 0.0037(7)
  C11 0.0657(10) 0.0550(10) 0.0580(10) -0.0045(8) 0.0082(8) -0.0033(8)
  C12 0.0889(13) 0.0451(8) 0.0459(9) 0.0020(8) 0.0038(8) -0.0068(7)
  C13 0.0943(14) 0.0436(9) 0.0492(9) 0.0002(9) 0.0227(9) 0.0013(7)
  C14 0.0656(10) 0.0436(8) 0.0551(9) -0.0004(7) 0.0215(8) 0.0018(7)
  C15 0.0729(12) 0.0743(13) 0.0850(14) 0.0304(10) 0.0115(10) 0.0122(11)
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
  O1 N1 . 1.226(3) y
  O2 N1 . 1.217(2) y
  O3 N2 . 1.223(3) y
  O4 N2 . 1.220(3) y
  O5 N3 . 1.184(3) y
  O6 N3 . 1.210(2) y
  O7 N4 . 1.210(3) y
  O8 N4 . 1.213(3) y
  O9 C3 . 1.348(2) y
  O9 C15 . 1.430(2) y
  N1 C2 . 1.460(2) ?
  N2 C8 . 1.476(2) ?
  N3 C14 . 1.474(3) ?
  N4 C12 . 1.469(3) ?
  C1 C2 . 1.377(2) ?
  C1 C6 . 1.393(2) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.396(2) ?
  C3 C4 . 1.390(2) ?
  C4 C5 . 1.374(2) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.395(2) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.464(2) y
  C7 C8 . 1.327(2) y
  C7 H7 . 0.9300 ?
  C8 C9 . 1.478(3) y
  C9 C10 . 1.397(2) ?
  C9 C14 . 1.400(2) ?
  C10 C11 . 1.376(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.376(3) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.375(3) ?
  C13 C14 . 1.367(3) ?
  C13 H13 . 0.9300 ?
  C15 H15A . 0.9600 ?
  C15 H15B . 0.9600 ?
  C15 H15C . 0.9600 ?