#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051320.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_7051320
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C18 H9 N3 O6'
_chemical_formula_weight  363.28
_symmetry_cell_setting  Moniclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  7.3724(10)
_cell_length_b  14.696(3)
_cell_length_c  15.930(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.334(8)
_cell_angle_gamma  90.00
_cell_volume  1724.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.399
_diffrn_ambient_temperature  296(2)
_refine_ls_R_factor_obs  0.0599
_refine_ls_wR_factor_obs  0.1602
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.1024(5) 1.6582(2) 0.6538(2) 0.1170(14) Uani 1 d . .
O2 O 0.1257(5) 1.5776(2) 0.5414(2) 0.0993(12) Uani 1 d . .
O3 O -0.0882(4) 1.5105(2) 0.9073(2) 0.0905(11) Uani 1 d . .
O4 O -0.0641(4) 1.3651(2) 0.9197(2) 0.0966(11) Uani 1 d . .
O5 O 0.2068(4) 1.1915(2) 0.6975(2) 0.0883(10) Uani 1 d . .
O6 O 0.2185(4) 1.2515(2) 0.5738(2) 0.0934(11) Uani 1 d . .
N1 N 0.1066(5) 1.5860(2) 0.6169(3) 0.0755(11) Uani 1 d . .
N2 N -0.0489(4) 1.4353(3) 0.8808(2) 0.0684(10) Uani 1 d . .
N3 N 0.1887(4) 1.2552(2) 0.6486(2) 0.0663(10) Uani 1 d . .
C1 C 0.3692(5) 1.6693(3) 0.3221(2) 0.0559(11) Uani 1 d . .
C2 C 0.3656(5) 1.5872(3) 0.3665(2) 0.0627(12) Uani 1 d . .
H2 H 0.3307(5) 1.5870(3) 0.4219(2) 0.075 Uiso 1 calc R .
C3 C 0.4136(5) 1.5058(2) 0.3288(2) 0.0604(11) Uani 1 d . .
C4 C 0.4687(5) 1.5070(2) 0.2458(2) 0.0590(11) Uani 1 d . .
H4 H 0.5001(5) 1.4528(2) 0.2200(2) 0.071 Uiso 1 calc R .
C5 C 0.4774(5) 1.5886(2) 0.2012(2) 0.0542(11) Uani 1 d . .
C6 C 0.4262(5) 1.6694(2) 0.2400(2) 0.0582(11) Uani 1 d . .
H6 H 0.4303(5) 1.7239(2) 0.2105(2) 0.070 Uiso 1 calc R .
C7 C 0.3122(5) 1.7522(3) 0.3626(2) 0.0683(12) Uani 1 d . .
C8 C 0.2646(6) 1.8163(3) 0.3995(3) 0.0893(14) Uani 1 d . .
H8 H 0.2268(6) 1.8672(3) 0.4287(3) 0.107 Uiso 1 calc R .
C9 C 0.4056(6) 1.4218(3) 0.3751(3) 0.0792(13) Uani 1 d . .
C10 C 0.3989(8) 1.3538(4) 0.4133(3) 0.114(2) Uani 1 d . .
H10 H 0.3936(8) 1.2999(4) 0.4436(3) 0.137 Uiso 1 calc R .
C11 C 0.5458(5) 1.5895(2) 0.1179(3) 0.0595(11) Uani 1 d . .
C12 C 0.6064(6) 1.5903(2) 0.0501(3) 0.0732(13) Uani 1 d . .
H12 H 0.6540(6) 1.5908(2) -0.0031(3) 0.088 Uiso 1 calc R .
C13 C 0.0913(5) 1.5017(2) 0.6675(2) 0.0533(10) Uani 1 d . .
C14 C 0.0308(5) 1.5087(2) 0.7484(2) 0.0570(11) Uani 1 d . .
H14 H -0.0016(5) 1.5646(2) 0.7706(2) 0.068 Uiso 1 calc R .
C15 C 0.0202(5) 1.4302(3) 0.7946(2) 0.0536(10) Uani 1 d . .
C16 C 0.0704(5) 1.3464(2) 0.7638(2) 0.0564(11) Uani 1 d . .
H16 H 0.0651(5) 1.2941(2) 0.7964(2) 0.068 Uiso 1 calc R .
C17 C 0.1290(4) 1.3437(2) 0.6824(2) 0.0521(10) Uani 1 d . .
C18 C 0.1374(5) 1.4203(2) 0.6322(2) 0.0539(10) Uani 1 d . .
H18 H 0.1726(5) 1.4167(2) 0.5769(2) 0.065 Uiso 1 calc R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.188(4) 0.057(2) 0.110(3) 0.003(2) 0.060(2) 0.017(2)
O2 0.146(3) 0.089(2) 0.065(2) 0.013(2) 0.031(2) 0.001(2)
O3 0.112(3) 0.099(2) 0.062(2) -0.014(2) 0.025(2) 0.015(2)
O4 0.137(3) 0.090(2) 0.065(2) 0.010(2) 0.035(2) -0.020(2)
O5 0.106(2) 0.055(2) 0.105(2) 0.007(2) 0.024(2) 0.004(2)
O6 0.130(3) 0.075(2) 0.078(2) -0.018(2) 0.035(2) 0.009(2)
N1 0.094(3) 0.064(3) 0.071(3) 0.004(2) 0.026(2) 0.007(2)
N2 0.066(2) 0.088(3) 0.052(2) -0.005(2) 0.009(2) -0.005(2)
N3 0.067(2) 0.060(2) 0.073(3) -0.011(2) 0.016(2) -0.006(2)
C1 0.050(2) 0.068(3) 0.049(2) -0.008(2) 0.006(2) -0.002(2)
C2 0.057(3) 0.090(3) 0.042(2) -0.005(2) 0.009(2) -0.010(2)
C3 0.060(3) 0.070(3) 0.051(3) -0.004(2) 0.011(2) -0.002(2)
C4 0.062(3) 0.061(2) 0.055(3) -0.006(2) 0.009(2) -0.001(2)
C5 0.048(2) 0.070(3) 0.045(2) -0.005(2) 0.005(2) -0.005(2)
C6 0.060(3) 0.062(2) 0.053(3) -0.003(2) 0.009(2) -0.001(2)
C7 0.065(3) 0.084(3) 0.057(3) -0.009(2) 0.009(2) 0.002(2)
C8 0.099(4) 0.093(3) 0.076(3) -0.022(3) 0.014(3) 0.011(3)
C9 0.102(3) 0.079(3) 0.059(3) 0.004(2) 0.020(2) -0.002(2)
C10 0.188(6) 0.084(3) 0.074(3) 0.011(3) 0.049(4) 0.011(3)
C11 0.067(3) 0.061(2) 0.051(3) -0.004(2) 0.008(2) -0.006(2)
C12 0.089(3) 0.076(3) 0.056(3) -0.006(2) 0.016(2) -0.010(2)
C13 0.058(3) 0.054(2) 0.049(2) -0.002(2) 0.008(2) 0.003(2)
C14 0.061(3) 0.059(2) 0.053(2) -0.010(2) 0.011(2) 0.000(2)
C15 0.055(2) 0.064(3) 0.042(2) -0.003(2) 0.008(2) -0.005(2)
C16 0.055(3) 0.059(3) 0.055(3) 0.005(2) 0.007(2) -0.010(2)
C17 0.049(2) 0.054(2) 0.053(2) -0.006(2) 0.006(2) -0.006(2)
C18 0.053(2) 0.065(3) 0.044(2) -0.001(2) 0.010(2) 0.000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.214(4) . ?
O2 N1 1.223(4) . ?
O3 N2 1.222(4) . ?
O4 N2 1.211(4) . ?
O5 N3 1.221(4) . ?
O6 N3 1.222(4) . ?
N1 C13 1.484(4) . ?
N2 C15 1.486(5) . ?
N3 C17 1.481(4) . ?
C1 C6 1.390(5) . ?
C1 C2 1.399(5) . ?
C1 C7 1.449(6) . ?
C2 C3 1.391(5) . ?
C3 C4 1.398(5) . ?
C3 C9 1.441(6) . ?
C4 C5 1.397(5) . ?
C5 C6 1.396(5) . ?
C5 C11 1.438(5) . ?
C7 C8 1.171(5) . ?
C9 C10 1.172(6) . ?
C11 C12 1.186(5) . ?
C13 C18 1.371(4) . ?
C13 C14 1.384(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.384(4) . ?
_cod_database_code 7051320