#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7150001.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_7150001
_journal_name_full  'Organic & Biomolecular Chemistry'
_journal_year       2005
_chemical_formula_moiety  'C4 H5 N1 O4'
_chemical_formula_sum  'C4 H5 N O4'
_chemical_formula_weight  131.09
_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  5.356(2)
_cell_length_b  6.688(2)
_cell_length_c  16.787(7)
_cell_angle_alpha  90
_cell_angle_beta  96.99(3)
_cell_angle_gamma  90
_cell_volume  596.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.459
_diffrn_ambient_temperature  293(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 0.1496(4) 0.1599(3) 0.42302(12) 0.0613(7) Uani 1 1 d . . .
O2 O 0.5209(6) 0.2451(4) 0.48988(14) 0.0693(8) Uani 1 1 d . . .
O3 O -0.1138(5) 0.4165(4) 0.67225(13) 0.0713(8) Uani 1 1 d . . .
O4 O 0.2231(5) 0.5610(4) 0.72791(14) 0.0836(9) Uani 1 1 d . . .
N1 N 0.1090(6) 0.4578(4) 0.67540(14) 0.0548(8) Uani 1 1 d . . .
C1 C 0.2973(8) 0.2320(5) 0.48607(17) 0.0488(9) Uani 1 1 d . . .
C2 C 0.1457(8) 0.2924(5) 0.54976(17) 0.0500(9) Uani 1 1 d . . .
C3 C 0.2531(7) 0.3869(5) 0.61290(17) 0.0513(9) Uani 1 1 d . . .
C4 C 0.2745(7) 0.0982(6) 0.35490(18) 0.0714(11) Uani 1 1 d . . .
H4A H 0.1517 0.0489 0.3131 0.107 Uiso 0.5 1 calc PR . .
H4B H 0.3936 -0.0056 0.3713 0.107 Uiso 0.5 1 calc PR . .
H4C H 0.3606 0.2105 0.3353 0.107 Uiso 0.5 1 calc PR . .
H4D H 0.4522 0.1203 0.3667 0.107 Uiso 0.5 1 calc PR . .
H4E H 0.2103 0.1748 0.3085 0.107 Uiso 0.5 1 calc PR . .
H4F H 0.2433 -0.0413 0.3444 0.107 Uiso 0.5 1 calc PR . .
H2 H -0.024(7) 0.265(5) 0.5433(17) 0.050(10) Uiso 1 1 d . . .
H3 H 0.428(7) 0.410(5) 0.6230(19) 0.061(11) Uiso 1 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 0.0642(17) 0.0760(15) 0.0428(11) -0.0071(11) 0.0037(10) -0.0026(13)
O2 0.0545(19) 0.0899(19) 0.0640(15) -0.0133(13) 0.0089(11) -0.0033(15)
O3 0.0632(19) 0.0938(19) 0.0588(14) -0.0059(12) 0.0150(12) -0.0065(16)
O4 0.095(2) 0.094(2) 0.0582(15) -0.0282(14) -0.0030(14) -0.0051(16)
N1 0.067(2) 0.0567(17) 0.0402(14) 0.0006(12) 0.0023(13) 0.0016(17)
C1 0.055(3) 0.0475(18) 0.0436(16) 0.0034(13) 0.0043(15) -0.0032(18)
C2 0.054(3) 0.0509(19) 0.0448(17) 0.0077(14) 0.0038(15) -0.0060(18)
C3 0.050(3) 0.057(2) 0.0466(17) -0.0013(15) 0.0045(15) -0.0026(18)
C4 0.091(3) 0.076(2) 0.0485(18) -0.0101(17) 0.0122(18) 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 1.332(4) . ?
O1 C4 1.453(4) . ?
O2 C1 1.195(4) . ?
O3 N1 1.220(3) . ?
O4 N1 1.223(3) . ?
N1 C3 1.455(4) . ?
C1 C2 1.475(5) . ?
C2 C3 1.306(4) . ?
C2 H2 0.92(3) . ?
C3 H3 0.94(3) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C4 H4D 0.96 . ?
C4 H4E 0.96 . ?
C4 H4F 0.96 . ?