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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051491.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_7051491
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C12 H11 N3 O3'
_chemical_formula_sum            'C12 H11 N3 O3'
_chemical_formula_weight         245.24
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.651(2)
_cell_length_b                   14.571(2)
_cell_length_c                   6.6490(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1225.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.329
_cod_database_code               7051491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.00210(19) -0.02855(16) 0.2500 0.0940(10) Uani 1 2 d S . .
O2 O 0.32642(16) -0.00329(13) 0.2500 0.0621(6) Uani 1 2 d S . .
O3 O 0.19079(19) -0.09947(14) 0.2500 0.0787(8) Uani 1 2 d S . .
N1 N 0.28194(17) 0.17200(15) 0.2500 0.0429(5) Uani 1 2 d S . .
N2 N 0.18318(17) 0.14519(15) 0.2500 0.0451(5) Uani 1 2 d S . .
N3 N 0.3997(3) 0.6233(2) 0.2500 0.0910(11) Uani 1 2 d S . .
C1 C 0.0377(2) 0.0465(2) 0.2500 0.0634(9) Uani 1 2 d S . .
C2 C 0.1544(2) 0.05958(19) 0.2500 0.0482(7) Uani 1 2 d S . .
C3 C -0.0302(3) 0.1298(3) 0.2500 0.0984(18) Uani 1 2 d S . .
C4 C 0.2318(2) -0.01601(18) 0.2500 0.0501(7) Uani 1 2 d S . .
C5 C 0.2641(4) -0.1745(2) 0.2500 0.0874(14) Uani 1 2 d S . .
C6 C 0.30480(18) 0.26610(16) 0.2500 0.0393(6) Uani 1 2 d S . .
C7 C 0.22574(19) 0.33189(18) 0.2500 0.0425(6) Uani 1 2 d S . .
C8 C 0.2516(2) 0.42246(18) 0.2500 0.0459(6) Uani 1 2 d S . .
C9 C 0.3566(2) 0.45060(17) 0.2500 0.0454(6) Uani 1 2 d S . .
C10 C 0.4361(2) 0.38445(19) 0.2500 0.0511(7) Uani 1 2 d S . .
C11 C 0.4102(2) 0.29230(18) 0.2500 0.0469(7) Uani 1 2 d S . .
C12 C 0.3820(2) 0.5465(2) 0.2500 0.0602(8) Uani 1 2 d S . .
H1 H 0.326(3) 0.128(2) 0.2500 0.055(9) Uiso 1 2 d S . .
H7 H 0.158(2) 0.3150(18) 0.2500 0.037(6) Uiso 1 2 d S . .
H8 H 0.191(3) 0.465(2) 0.2500 0.055(8) Uiso 1 2 d S . .
H10 H 0.511(3) 0.395(2) 0.2500 0.065(9) Uiso 1 2 d S . .
H11 H 0.468(2) 0.242(2) 0.2500 0.051(7) Uiso 1 2 d S . .
H31 H -0.012(4) 0.161(3) 0.143(7) 0.18(2) Uiso 1 1 d . . .
H32 H -0.104(4) 0.121(3) 0.2500 0.088(12) Uiso 1 2 d S . .
H51 H 0.308(3) -0.167(3) 0.123(7) 0.149(15) Uiso 1 1 d . . .
H52 H 0.222(4) -0.224(4) 0.2500 0.120 Uiso 1 2 d S . .
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 1.204(4) . ?
O2 C4 1.211(4) . ?
O3 C4 1.322(3) . ?
O3 C5 1.434(5) . ?
N1 N2 1.309(3) . ?
N1 C6 1.401(3) . ?
N1 H1 0.86(3) . ?
N2 C2 1.300(3) . ?
N3 C12 1.142(4) . ?
C1 C3 1.487(5) . ?
C1 C2 1.489(4) . ?
C2 C4 1.474(4) . ?
C3 H31 0.88(4) . ?
C3 H32 0.95(5) . ?
C5 H51 1.02(4) . ?
C5 H52 0.89(5) . ?
C6 C11 1.387(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.359(4) . ?
C7 H7 0.89(3) . ?
C8 C9 1.390(4) . ?
C8 H8 0.98(3) . ?
C9 C10 1.393(4) . ?
C9 C12 1.433(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.97(3) . ?
C11 H11 1.04(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189725
