#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051489.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_7051489
_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 H14 N2 O4'
_chemical_formula_sum            'C12 H14 N2 O4'
_chemical_formula_weight         250.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.720(2)
_cell_length_b                   6.9540(10)
_cell_length_c                   14.783(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1215.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.367
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051489
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'
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 0.21651(12) -0.1996(3) 0.07358(11) 0.0645(5) Uani 1 1 d . . .
O2 O -0.10350(14) -0.1921(3) 0.08838(11) 0.0681(5) Uani 1 1 d . . .
O3 O -0.16935(11) -0.3308(2) -0.05707(10) 0.0555(4) Uani 1 1 d . . .
O4 O 0.29323(10) -0.3212(2) -0.13844(9) 0.0424(3) Uani 1 1 d . . .
N1 N 0.10606(13) -0.2807(2) -0.10536(11) 0.0373(4) Uani 1 1 d . . .
N2 N 0.01580(12) -0.2812(2) -0.08384(11) 0.0363(4) Uani 1 1 d . . .
C1 C 0.12836(17) -0.2132(3) 0.08855(14) 0.0462(5) Uani 1 1 d . . .
C2 C 0.02264(15) -0.2488(3) 0.00604(13) 0.0383(4) Uani 1 1 d . . .
C3 C 0.1318(3) -0.1989(7) 0.19013(18) 0.0797(9) Uani 1 1 d . . .
C4 C -0.08766(16) -0.2523(3) 0.01850(14) 0.0418(5) Uani 1 1 d . . .
C5 C -0.2806(2) -0.3301(6) -0.0520(2) 0.0652(7) Uani 1 1 d . . .
C6 C 0.09611(14) -0.3084(3) -0.20176(13) 0.0333(4) Uani 1 1 d . . .
C7 C -0.00684(15) -0.3139(3) -0.27837(14) 0.0389(4) Uani 1 1 d . . .
C8 C -0.01072(16) -0.3384(3) -0.37208(14) 0.0414(5) Uani 1 1 d . . .
C9 C 0.08794(16) -0.3560(3) -0.38893(14) 0.0415(5) Uani 1 1 d . . .
C10 C 0.19201(16) -0.3499(3) -0.31325(14) 0.0386(4) Uani 1 1 d . . .
C11 C 0.19678(14) -0.3277(2) -0.21931(12) 0.0329(4) Uani 1 1 d . . .
C12 C 0.39730(17) -0.3413(3) -0.15279(18) 0.0480(5) Uani 1 1 d . . .
H1 H 0.1710(19) -0.250(3) -0.0587(17) 0.048(6) Uiso 1 1 d . . .
H31 H 0.090(3) -0.310(6) 0.204(3) 0.124(13) Uiso 1 1 d . . .
H32 H 0.214(3) -0.205(5) 0.232(3) 0.114(11) Uiso 1 1 d . . .
H33 H 0.100(3) -0.073(7) 0.207(3) 0.156(16) Uiso 1 1 d . . .
H51 H -0.277(2) -0.381(4) 0.008(2) 0.083(8) Uiso 1 1 d . . .
H52 H -0.323(2) -0.426(4) -0.102(2) 0.083(9) Uiso 1 1 d . . .
H53 H -0.310(2) -0.200(4) -0.067(2) 0.079(9) Uiso 1 1 d . . .
H7 H -0.0746(17) -0.296(3) -0.2659(14) 0.044(5) Uiso 1 1 d . . .
H8 H -0.0864(18) -0.340(3) -0.4279(16) 0.055(6) Uiso 1 1 d . . .
H9 H 0.0900(16) -0.373(3) -0.4521(15) 0.047(5) Uiso 1 1 d . . .
H10 H 0.2571(16) -0.364(3) -0.3272(13) 0.036(5) Uiso 1 1 d . . .
H121 H 0.412(2) -0.234(4) -0.1900(19) 0.070(7) Uiso 1 1 d . . .
H122 H 0.453(2) -0.344(4) -0.0888(19) 0.067(7) Uiso 1 1 d . . .
H123 H 0.4015(17) -0.467(4) -0.1842(15) 0.061(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 1.224(2) . ?
O2 C4 1.198(2) . ?
O3 C4 1.331(2) . ?
O3 C5 1.445(2) . ?
O4 C11 1.362(2) . ?
O4 C12 1.423(2) . ?
N1 N2 1.2993(19) . ?
N1 C6 1.397(2) . ?
N1 H1 0.89(2) . ?
N2 C2 1.319(2) . ?
C1 C2 1.466(3) . ?
C1 C3 1.489(3) . ?
C2 C4 1.481(2) . ?
C3 H31 1.00(4) . ?
C3 H32 1.01(4) . ?
C3 H33 1.04(5) . ?
C5 H51 0.93(3) . ?
C5 H52 1.00(3) . ?
C5 H53 0.97(3) . ?
C6 C7 1.381(3) . ?
C6 C11 1.403(2) . ?
C7 C8 1.378(3) . ?
C7 H7 0.95(2) . ?
C8 C9 1.372(3) . ?
C8 H8 1.01(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.95(2) . ?
C10 C11 1.376(2) . ?
C10 H10 0.929(19) . ?
C12 H121 0.98(3) . ?
C12 H122 0.95(3) . ?
C12 H123 1.00(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4540590
