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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/7/05/10/7051052.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_7051052
_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 H15 N5 O5'
_chemical_formula_weight         309.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.73(2)
_cell_angle_beta                 116.10(2)
_cell_angle_gamma                73.34(2)
_cell_formula_units_Z            2
_cell_length_a                   8.181(2)
_cell_length_b                   12.891(2)
_cell_length_c                   7.758(2)
_cell_measurement_temperature    293(2)
_cell_volume                     696.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.476
_cod_database_code               7051052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.2781(2) 0.54740(14) 0.3405(3) 0.0796(5) Uani 1 1 d . . .
O2 O 0.7991(2) 0.64795(14) 0.3842(3) 0.0713(5) Uani 1 1 d . . .
O3 O 0.3919(2) 0.88430(13) 0.6129(2) 0.0666(4) Uani 1 1 d . . .
N1 N 0.3345(2) 0.71460(13) 0.4789(2) 0.0457(4) Uani 1 1 d . . .
N2 N 0.5924(2) 0.76984(13) 0.4906(2) 0.0444(4) Uani 1 1 d . . .
C1 C 0.3689(3) 0.61484(17) 0.3753(3) 0.0500(5) Uani 1 1 d . . .
C2 C 0.5178(3) 0.59508(19) 0.3029(4) 0.0552(5) Uani 1 1 d . . .
C3 C 0.6504(3) 0.67064(16) 0.3963(3) 0.0472(5) Uani 1 1 d . . .
C4 C 0.4360(2) 0.79576(16) 0.5313(3) 0.0437(4) Uani 1 1 d . . .
C5 C 0.1777(4) 0.7418(3) 0.5384(5) 0.0673(7) Uani 1 1 d . . .
C6 C 0.7044(4) 0.8543(2) 0.5577(4) 0.0609(6) Uani 1 1 d . . .
O4 O 0.5048(2) 0.19205(16) -0.0609(3) 0.0771(5) Uani 1 1 d . . .
O5 O 0.4009(2) 0.34162(15) 0.0905(3) 0.0713(5) Uani 1 1 d . . .
N3 N 0.0813(3) 0.37355(15) 0.1142(3) 0.0556(5) Uani 1 1 d . . .
N4 N -0.0704(3) 0.42941(19) 0.1649(4) 0.0674(6) Uani 1 1 d . . .
N5 N 0.3865(2) 0.24842(16) -0.0004(2) 0.0545(4) Uani 1 1 d . . .
C7 C 0.0836(2) 0.27006(15) 0.0205(3) 0.0419(4) Uani 1 1 d . . .
C8 C 0.2291(3) 0.20606(16) -0.0355(3) 0.0458(4) Uani 1 1 d . . .
C9 C 0.2256(4) 0.09852(18) -0.1287(3) 0.0606(6) Uani 1 1 d . . .
C10 C 0.0791(4) 0.0533(2) -0.1718(4) 0.0726(7) Uani 1 1 d . . .
C11 C -0.0664(4) 0.11419(18) -0.1210(3) 0.0622(6) Uani 1 1 d . . .
C12 C -0.0654(3) 0.21847(18) -0.0275(3) 0.0502(5) Uani 1 1 d . . .
H21 H 0.578(3) 0.521(2) 0.303(3) 0.061(6) Uiso 1 1 d . . .
H22 H 0.454(4) 0.604(2) 0.163(5) 0.096(9) Uiso 1 1 d . . .
H30 H 0.175(4) 0.399(2) 0.153(4) 0.067(7) Uiso 1 1 d . . .
H410 H -0.113(5) 0.488(3) 0.124(5) 0.115(13) Uiso 1 1 d . . .
H420 H -0.031(5) 0.441(3) 0.293(5) 0.103(11) Uiso 1 1 d . . .
H51 H 0.083(6) 0.798(4) 0.486(6) 0.141(15) Uiso 1 1 d . . .
H52 H 0.219(5) 0.740(3) 0.676(6) 0.124(12) Uiso 1 1 d . . .
H53 H 0.133(8) 0.678(5) 0.493(9) 0.21(2) Uiso 1 1 d . . .
H61 H 0.669(5) 0.899(3) 0.471(5) 0.120(12) Uiso 1 1 d . . .
H62 H 0.718(6) 0.887(3) 0.685(6) 0.142(14) Uiso 1 1 d . . .
H63 H 0.827(6) 0.823(3) 0.612(5) 0.127(13) Uiso 1 1 d . . .
H9 H 0.325(3) 0.058(2) -0.164(3) 0.067(7) Uiso 1 1 d . . .
H10 H 0.078(4) -0.016(2) -0.231(4) 0.086(8) Uiso 1 1 d . . .
H11 H -0.172(4) 0.089(2) -0.148(4) 0.077(8) Uiso 1 1 d . . .
H12 H -0.163(3) 0.2615(19) 0.004(3) 0.061(7) 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(2) . ?
O2 C3 1.208(2) . ?
O3 C4 1.196(2) . ?
N1 C1 1.358(3) . ?
N1 C4 1.391(2) . ?
N1 C5 1.470(3) . ?
N2 C3 1.370(2) . ?
N2 C4 1.381(2) . ?
N2 C6 1.469(3) . ?
C1 C2 1.488(3) . ?
C2 C3 1.485(3) . ?
C2 H21 0.94(2) . ?
C2 H22 1.00(3) . ?
C5 H51 0.91(4) . ?
C5 H52 0.97(4) . ?
C5 H53 0.92(6) . ?
C6 H61 0.89(3) . ?
C6 H62 0.94(4) . ?
C6 H63 0.91(4) . ?
O4 N5 1.228(2) . ?
O5 N5 1.238(2) . ?
N3 C7 1.347(3) . ?
N3 N4 1.409(3) . ?
N3 H30 0.82(3) . ?
N4 H410 0.82(3) . ?
N4 H420 0.88(3) . ?
N5 C8 1.432(3) . ?
C7 C8 1.412(3) . ?
C7 C12 1.417(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.355(4) . ?
C9 H9 0.95(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.90(3) . ?
C11 C12 1.356(3) . ?
C11 H11 0.93(3) . ?
C12 H12 0.92(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142399
