#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051266.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_7051266
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C15 H14 N2 O3'
_chemical_formula_weight  270.28
_symmetry_cell_setting  Monoclinic
_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_
_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  6.6655(2)
_cell_length_b  16.4067(5)
_cell_length_c  12.79380(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.307(2)
_cell_angle_gamma  90.00
_cell_volume  1395.16(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.287
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.0584
_refine_ls_wR_factor_obs  0.1288
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 0.1381(3) 0.73322(12) 0.8635(2) 0.0656(6) Uani 1 d . .
H1A H 0.2014(3) 0.73912(12) 0.8115(2) 0.098 Uiso 1 calc R .
O2 O -0.1474(3) 0.74934(13) 1.1976(2) 0.0732(7) Uani 1 d . .
O3 O -0.1175(3) 0.4924(2) 0.8967(3) 0.1204(12) Uani 1 d . .
H3A H -0.1378(3) 0.5245(2) 0.9439(3) 0.181 Uiso 1 calc R .
N1 N -0.0329(3) 0.72188(13) 1.0396(2) 0.0519(6) Uani 1 d . .
H1B H -0.0586(3) 0.69383(13) 0.9834(2) 0.062 Uiso 1 calc R .
N2 N -0.3096(3) 0.60272(13) 0.9978(2) 0.0575(7) Uani 1 d . .
C1 C 0.2305(4) 0.7756(2) 0.9455(2) 0.0504(7) Uani 1 d . .
C2 C 0.4043(4) 0.8211(2) 0.9395(3) 0.0707(10) Uani 1 d . .
H2A H 0.4653(4) 0.8239(2) 0.8765(3) 0.085 Uiso 1 calc R .
C3 C 0.4874(5) 0.8621(2) 1.0262(3) 0.0823(11) Uani 1 d . .
H3B H 0.6044(5) 0.8923(2) 1.0215(3) 0.099 Uiso 1 calc R .
C4 C 0.3987(4) 0.8586(2) 1.1192(3) 0.0807(11) Uani 1 d . .
H4A H 0.4547(4) 0.8871(2) 1.1771(3) 0.097 Uiso 1 calc R .
C5 C 0.2259(4) 0.8129(2) 1.1273(3) 0.0689(9) Uani 1 d . .
H5A H 0.1674(4) 0.8099(2) 1.1910(3) 0.083 Uiso 1 calc R .
C6 C 0.1403(4) 0.7717(2) 1.0402(2) 0.0478(7) Uani 1 d . .
C7 C -0.1631(4) 0.7119(2) 1.1137(2) 0.0509(8) Uani 1 d . .
C8 C -0.3311(4) 0.6521(2) 1.0904(3) 0.0638(9) Uani 1 d . .
H8A H -0.3388(4) 0.6163(2) 1.1503(3) 0.077 Uiso 1 calc R .
H8B H -0.4570(4) 0.6819(2) 1.0813(3) 0.077 Uiso 1 calc R .
C9 C -0.4564(4) 0.5929(2) 0.9300(3) 0.0605(9) Uani 1 d . .
H9A H -0.5761(4) 0.6201(2) 0.9393(3) 0.073 Uiso 1 calc R .
C10 C -0.4460(4) 0.5411(2) 0.8387(3) 0.0582(8) Uani 1 d . .
C11 C -0.6051(6) 0.5371(2) 0.7615(4) 0.0920(13) Uani 1 d . .
H11A H -0.7188(6) 0.5688(2) 0.7691(4) 0.110 Uiso 1 calc R .
C12 C -0.5998(8) 0.4884(3) 0.6751(4) 0.109(2) Uani 1 d . .
H12A H -0.7081(8) 0.4872(3) 0.6249(4) 0.131 Uiso 1 calc R .
C13 C -0.4339(8) 0.4418(3) 0.6635(4) 0.109(2) Uani 1 d . .
H13A H -0.4284(8) 0.4092(3) 0.6043(4) 0.131 Uiso 1 calc R .
C14 C -0.2750(6) 0.4424(3) 0.7380(4) 0.108(2) Uani 1 d . .
H14A H -0.1647(6) 0.4088(3) 0.7302(4) 0.130 Uiso 1 calc R .
C15 C -0.2777(5) 0.4925(2) 0.8249(3) 0.0745(10) Uani 1 d . .
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 0.0708(13) 0.091(2) 0.0367(13) 0.0002(11) 0.0176(10) -0.0132(11)
O2 0.0782(14) 0.100(2) 0.045(2) -0.0165(13) 0.0240(12) -0.0098(12)
O3 0.0666(14) 0.148(2) 0.143(3) -0.080(2) -0.019(2) 0.035(2)
N1 0.0562(13) 0.064(2) 0.0372(14) -0.0091(12) 0.0130(11) -0.0067(11)
N2 0.0562(14) 0.058(2) 0.060(2) -0.0060(13) 0.0128(14) -0.0017(12)
C1 0.055(2) 0.055(2) 0.042(2) 0.002(2) 0.0078(14) 0.0015(14)
C2 0.067(2) 0.084(2) 0.063(3) 0.005(2) 0.021(2) -0.013(2)
C3 0.064(2) 0.091(3) 0.092(3) -0.006(2) 0.013(2) -0.022(2)
C4 0.062(2) 0.093(3) 0.088(3) -0.030(2) 0.006(2) -0.013(2)
C5 0.059(2) 0.095(2) 0.054(2) -0.020(2) 0.009(2) -0.003(2)
C6 0.0440(14) 0.060(2) 0.041(2) -0.0016(15) 0.0093(13) 0.0014(13)
C7 0.055(2) 0.058(2) 0.041(2) 0.0007(15) 0.0151(14) -0.0004(14)
C8 0.071(2) 0.064(2) 0.059(2) 0.000(2) 0.025(2) -0.003(2)
C9 0.054(2) 0.048(2) 0.079(3) 0.003(2) 0.005(2) 0.0036(14)
C10 0.064(2) 0.051(2) 0.059(2) 0.006(2) 0.003(2) -0.0060(15)
C11 0.102(3) 0.066(2) 0.102(4) 0.007(2) -0.035(3) -0.001(2)
C12 0.158(4) 0.081(3) 0.081(4) 0.004(3) -0.042(3) -0.025(3)
C13 0.158(4) 0.104(3) 0.066(3) -0.024(3) 0.022(3) -0.055(3)
C14 0.095(3) 0.126(4) 0.107(4) -0.059(3) 0.034(3) -0.020(3)
C15 0.065(2) 0.087(2) 0.072(3) -0.022(2) 0.013(2) -0.005(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 C1 1.367(3) . ?
O2 C7 1.235(3) . ?
O3 C15 1.355(4) . ?
N1 C7 1.342(3) . ?
N1 C6 1.414(3) . ?
N2 C9 1.268(4) . ?
N2 C8 1.451(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.384(4) . ?
C5 C6 1.389(4) . ?
C7 C8 1.501(4) . ?
C9 C10 1.450(4) . ?
C10 C11 1.395(5) . ?
C10 C15 1.399(4) . ?
C11 C12 1.366(6) . ?
C12 C13 1.361(5) . ?
C13 C14 1.371(6) . ?
C14 C15 1.383(5) . ?