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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/7/05/10/7051053.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_7051053
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              408
_journal_page_last               415
_journal_paper_doi               10.1039/b008262g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C12 H14 N4 O5'
_chemical_formula_weight         294.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.586(2)
_cell_length_b                   16.547(2)
_cell_length_c                   10.856(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1352.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.445
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051053
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'
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 -0.1955(3) 0.24075(12) -0.51403(17) 0.0874(6) Uani 1 1 d . . .
O2 O -0.0949(3) 0.50077(10) -0.35680(17) 0.0796(6) Uani 1 1 d . . .
O3 O 0.1314(2) 0.28283(11) -0.14507(16) 0.0782(6) Uani 1 1 d . . .
N1 N -0.0303(2) 0.26034(10) -0.32984(16) 0.0528(5) Uani 1 1 d . . .
N2 N 0.0153(2) 0.39228(10) -0.24810(15) 0.0507(4) Uani 1 1 d . . .
C1 C -0.1239(3) 0.28724(13) -0.4382(2) 0.0538(6) Uani 1 1 d . . .
C2 C -0.1298(4) 0.37502(15) -0.4585(2) 0.0587(6) Uani 1 1 d . . .
C3 C -0.0713(3) 0.42886(13) -0.3525(2) 0.0524(5) Uani 1 1 d . . .
C4 C 0.0444(3) 0.31018(13) -0.23617(19) 0.0506(5) Uani 1 1 d . . .
C5 C -0.0153(6) 0.17269(16) -0.3086(4) 0.0823(9) Uani 1 1 d . . .
C6 C 0.0792(5) 0.4435(2) -0.1414(3) 0.0824(9) Uani 1 1 d . . .
O4 O 0.4621(3) -0.07589(11) 0.2220(2) 0.1060(7) Uani 1 1 d . . .
O5 O 0.6274(3) -0.02321(12) 0.3772(2) 0.1025(7) Uani 1 1 d . . .
N3 N 0.3974(3) 0.28824(13) 0.0771(2) 0.0676(6) Uani 1 1 d . . .
N4 N 0.5311(3) -0.01658(12) 0.2778(2) 0.0749(6) Uani 1 1 d . . .
C7 C 0.4323(3) 0.21424(12) 0.12459(19) 0.0491(5) Uani 1 1 d . . .
C8 C 0.3705(3) 0.14455(13) 0.0591(2) 0.0545(6) Uani 1 1 d . . .
C9 C 0.4023(3) 0.06996(14) 0.1088(2) 0.0578(6) Uani 1 1 d . . .
C10 C 0.4993(3) 0.06201(12) 0.2249(2) 0.0540(5) Uani 1 1 d . . .
C11 C 0.5638(3) 0.12951(14) 0.2909(2) 0.0552(6) Uani 1 1 d . . .
C12 C 0.5318(3) 0.20434(12) 0.2412(2) 0.0525(5) Uani 1 1 d . . .
H21 H -0.058(3) 0.3876(15) -0.519(2) 0.076(8) Uiso 1 1 d . . .
H22 H -0.241(4) 0.3886(18) -0.498(3) 0.092(9) Uiso 1 1 d . . .
H31 H 0.337(4) 0.2910(16) 0.011(3) 0.081(9) Uiso 1 1 d . . .
H32 H 0.441(4) 0.330(2) 0.123(3) 0.094(10) Uiso 1 1 d . . .
H51 H -0.091(6) 0.158(3) -0.267(4) 0.155(19) Uiso 1 1 d . . .
H52 H -0.020(6) 0.144(3) -0.382(4) 0.170(18) Uiso 1 1 d . . .
H53 H 0.095(7) 0.160(3) -0.265(5) 0.19(2) Uiso 1 1 d . . .
H61 H 0.175(6) 0.426(3) -0.104(4) 0.143(16) Uiso 1 1 d . . .
H62 H 0.004(6) 0.465(3) -0.106(5) 0.20(2) Uiso 1 1 d . . .
H63 H 0.135(9) 0.495(4) -0.184(6) 0.26(3) Uiso 1 1 d . . .
H8 H 0.315(3) 0.1463(14) -0.021(2) 0.067(7) Uiso 1 1 d . . .
H9 H 0.352(3) 0.0244(18) 0.066(3) 0.088(8) Uiso 1 1 d . . .
H11 H 0.624(3) 0.1233(14) 0.367(2) 0.064(7) Uiso 1 1 d . . .
H12 H 0.574(3) 0.2501(15) 0.287(2) 0.053(6) Uiso 1 1 d . . .
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 1.206(3) . ?
O2 C3 1.203(3) . ?
O3 C4 1.207(2) . ?
N1 C1 1.371(3) . ?
N1 C4 1.376(3) . ?
N1 C5 1.471(3) . ?
N2 C3 1.378(3) . ?
N2 C4 1.380(3) . ?
N2 C6 1.468(3) . ?
C1 C2 1.469(3) . ?
C2 C3 1.480(3) . ?
C2 H21 0.93(3) . ?
C2 H22 0.93(3) . ?
C5 H51 0.81(4) . ?
C5 H52 0.92(5) . ?
C5 H53 0.93(6) . ?
C6 H61 0.84(4) . ?
C6 H62 0.81(5) . ?
C6 H63 1.09(7) . ?
O4 N4 1.235(3) . ?
O5 N4 1.231(3) . ?
N3 C7 1.342(3) . ?
N3 H31 0.81(3) . ?
N3 H32 0.89(3) . ?
N4 C10 1.430(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.356(3) . ?
C8 H8 0.92(2) . ?
C9 C10 1.386(3) . ?
C9 H9 0.94(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.361(3) . ?
C11 H11 0.90(2) . ?
C12 H12 0.94(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142398
