data_2300007
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2003
_journal_volume  36
_journal_page_first  280
_journal_page_last  285
_chemical_formula_sum  'C2 H2 N4 O3'
_chemical_formula_weight  130.08
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  9.3233(4)
_cell_length_b  5.4977(2)
_cell_length_c  9.0885(3)
_cell_angle_alpha  90.00
_cell_angle_beta  101.0190(10)
_cell_angle_gamma  90.00
_cell_volume  457.26(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  250.0(10)
_exptl_crystal_density_diffrn  1.889
_diffrn_ambient_temperature  250.0(10)
_refine_ls_R_factor_obs  0.0364
_refine_ls_wR_factor_obs  0.0900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N2 0.6541(2) 0.7397(4) 0.2353(3) 0.0246(5) Uani d . 1 . N
  H2 0.584(4)  0.647(6)  0.201(4)  0.043(9) Uiso d . 1 . H
  O3 0.8626(2) 0.5925(3) 0.1607(2) 0.0285(4) Uani d . 1 . O
  N1 0.6159(2) 0.9300(3) 0.3175(2) 0.0237(4) Uani d . 1 . N
  N4 0.8523(2) 0.9446(3) 0.3061(2) 0.0204(4) Uani d . 1 . N
  H4 0.943(3)  0.996(6)  0.317(4)  0.037(8) Uiso d . 1 . H
  C3 0.7985(3) 0.7421(4) 0.2252(3) 0.0200(4) Uani d . 1 . C
  O5B 0.8706(2) 1.3569(3) 0.4763(2) 0.0372(5) Uani d . 1 . O
  O5A 0.6421(2) 1.3235(4) 0.4960(3) 0.0436(6) Uani d . 1 . O
  N5 0.7511(2) 1.2584(4) 0.4498(2) 0.0263(5) Uani d . 1 . N
  C5 0.7385(2) 1.0434(4) 0.3570(3) 0.0202(5) Uani d . 1 . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N2 0.0142(9) 0.0228(10) 0.0363(13) -0.0018(8) 0.0038(9) -0.0052(9)
  O3 0.0191(9) 0.0319(9) 0.0335(10) 0.0040(7) 0.0028(8) -0.0082(8)
  N1 0.0164(10) 0.0251(10) 0.0291(12) 0.0030(8) 0.0036(9) -0.0010(9)
  N4 0.0143(9) 0.0212(10) 0.0256(12) -0.0024(8) 0.0037(8) -0.0015(8)
  C3 0.0148(10) 0.0211(10) 0.0231(11) 0.0002(9) 0.0011(8) 0.0037(10)
  O5B 0.0364(12) 0.0324(10) 0.0429(12) -0.0131(8) 0.0078(10) -0.0064(9)
  O5A 0.0351(12) 0.0460(12) 0.0507(15) 0.0101(9) 0.0107(11) -0.0168(10)
  N5 0.0307(12) 0.0235(10) 0.0246(11) 0.0007(10) 0.0047(9) -0.0006(9)
  C5 0.0185(11) 0.0194(11) 0.0227(12) 0.0008(8) 0.0042(9) 0.0021(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N2 C3 . 1.367(3) ?
  N2 N1 . 1.371(3) ?
  O3 C3 . 1.229(3) ?
  N1 C5 . 1.291(3) ?
  N4 C5 . 1.350(3) ?
  N4 C3 . 1.375(3) ?
  O5B N5 . 1.221(3) ?
  O5A N5 . 1.225(3) ?
  N5 C5 . 1.444(3) ?