data_2007153
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  547
_journal_page_last  550
_publ_section_title
;
Two New Structures of 5-Nitrouracil
;
loop_
_publ_author_name
  'Kennedy, Alan R.'
  'Okoth, Maurice O.'
  'Sheen, David B.'
  'Sherwood, John N.'
  'Vrcelj, Ranko M.'
_chemical_formula_moiety  'C4 H3 N3 O4 '
_chemical_formula_sum  'C4 H3 N3 O4 '
_chemical_formula_weight  157.09
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  5.8730(10)
_cell_length_b  9.6930(10)
_cell_length_c  10.4561(9)
_cell_angle_alpha  90
_cell_angle_beta  104.070(10)
_cell_angle_gamma  90
_cell_volume  577.40(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.807
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .0363
_refine_ls_wR_factor_obs  .0506
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_calc_attached_atom
  O1  .7137(2)  .09600(10)
  -.03325(10)  .0439(5) Uani ? ?
  O2  .7134(2)  -.04280(10)
  .38079(10)  .0396(5) Uani ? ?
  O3 1.1109(2)  .22760(10)
  -.05520(10)
  .0486(6) Uani ? ?
  O4 1.3560(2)  .2892(2)  .12330(10)
  .0588(8) Uani ? ?
  N1  .7180(2)  .03240(10)
  .17530(10)
  .0325(5) Uani ? ?
  N2 1.0188(2)  .08960(10)
  .35390(10)
  .0349(6) Uani ? ?
  N3 1.1750(2)  .23170(10)
  .06500(10)
  .0346(6) Uani ? ?
  C1  .8159(2)  .09790(10)
  .08330(10)
  .0300(6) Uani ? ?
  C2  .8087(2)  .02180(10)
  .30850(10)
  .0301(6) Uani ? ?
  C3 1.1290(3)  .15610(10)
  .27470(10)
  .0319(6) Uani ? ?
  C4 1.0389(2)  .16210(10)
  .14280(10)
  .0286(6) Uani ? ?
  H1  .581(4)  -.009(2)  .141(2)  .045(5) Uiso ? ?
  H2 1.083(4)  .083(2)  .439(2)  .054(5) Uiso ? ?
  H3 1.270(3)  .200(2)  .317(2)  .037(4) Uiso ? ?
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
  O1  .0418(6)  .0563(7)  .0266(5)  -.0166(6)  -.0054(4)  .0076(5)
  O2  .0396(6)  .0484(7)  .0301(5)  -.0086(5)  .0071(5)  .0044(4)
  O3  .0423(7)  .0685(8)  .0324(6)  -.0080(6)  .0043(5)  .0129(5)
  O4  .0474(7)  .0753(10)  .0490(7)  -.0313(7)  .0029(6)  .0042(6)
  N1  .0295(6)  .0375(7)  .0267(6)  -.0081(5)  -.0008(5)  .0019(5)
  N2  .0359(7)  .0437(7)  .0218(5)  -.0091(5)  .0006(5)  -.0018(5)
  N3  .0310(6)  .0364(7)  .0341(6)  -.0029(5)  .0033(5)  .0057(5)
  C1  .0298(7)  .0301(7)  .0265(6)  -.0028(5)  .0001(5)  .0028(5)
  C2  .0307(7)  .0321(7)  .0255(6)  .0000(5)  .0032(5)  -.0007(5)
  C3  .0298(7)  .0333(7)  .0292(7)  -.0045(6)  .0008(5)  -.0032(5)
  C4  .0275(7)  .0289(7)  .0268(7)  -.0020(5)  .0017(5)  .0019(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 ? ? 1.221(2) yes
  O2 C2 ? ? 1.218(2) yes
  O3 N3 ? ? 1.222(2) yes
  O4 N3 ? ? 1.224(2) yes
  N1 C1 ? ? 1.389(2) yes
  N1 C2 ? ? 1.368(2) yes
  N2 C2 ? ? 1.377(2) yes
  N2 C3 ? ? 1.335(2) yes
  N3 C4 ? ? 1.439(2) yes
  C1 C4 ? ? 1.447(2) yes
  C3 C4 ? ? 1.353(2) yes