data_8101594
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Crystal structure of 4,5-dihydro-7-amino-5-oxo-[1,2,4]-triazolo[1,5-a]
  pyrimidine, C5H5N5O
;
loop_
_publ_author_name
'  Orgueira, H. '
' Haj, M. A. '
' Salas, J. M.'
' Jensen, W. P '
' Jensen, W. P '
' Tiekink, E. R. T. '
_chemical_formula_sum  'C5 H5 N5 O '
_chemical_formula_moiety  'C5 H5 N5 O '
_cell_length_a  5.0756(6)
_cell_length_b  8.9631(8)
_cell_length_c  13.4484(7)
_cell_angle_alpha  90
_cell_angle_beta  92.509(8)
_cell_angle_gamma  90
_cell_volume  611.22(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_Int_Tables_number  14
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'
_exptl_crystal_density_diffrn  1.642
_chemical_formula_weight  151.13
_diffrn_ambient_temperature  293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O(5) 0.1614(1) 0.49680(8) 0.61686(5) 0.0365(2) 1.000  .  Uani d ?
N(1) 0.7329(2) 0.0933(1) 0.42800(6) 0.0336(2) 1.000  .  Uani d ?
N(3) 0.4039(2) 0.2176(1) 0.34161(6) 0.0348(2) 1.000  .  Uani d ?
N(4) 0.2592(2) 0.3630(1) 0.48012(6) 0.0303(2) 1.000  .  Uani d ?
N(7) 0.8600(2) 0.1410(1) 0.63184(7) 0.0355(3) 1.000  .  Uani d ?
N(8) 0.6054(2) 0.19151(9) 0.48878(6) 0.0280(2) 1.000  .  Uani d ?
C(2) 0.6020(2) 0.1151(1) 0.34267(8) 0.0354(3) 1.000  .  Uani d ?
C(3) 0.4110(2) 0.2623(1) 0.43491(7) 0.0279(2) 1.000  .  Uani d ?
C(5) 0.3026(2) 0.3994(1) 0.57978(7) 0.0288(3) 1.000  .  Uani d ?
C(6) 0.5092(2) 0.3225(1) 0.63254(7) 0.0307(3) 1.000  .  Uani d ?
C(7) 0.6621(2) 0.2183(1) 0.58847(7) 0.0276(3) 1.000  .  Uani d ?
H(2) 0.640(2) 0.054(1) 0.2860(9) 0.037(3) 1.000  .  Uiso d ?
H(4) 0.123(3) 0.411(2) 0.444(1) 0.053(4) 1.000  .  Uiso d ?
H(6) 0.546(2) 0.354(1) 0.7031(8) 0.036(3) 1.000  .  Uiso d ?
H(7) 0.944(3) 0.071(2) 0.596(1) 0.055(4) 1.000  .  Uiso d ?
H(7) 0.900(3) 0.161(1) 0.694(1) 0.045(3) 1.000  .  Uiso 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 O(5)  0.0375(4)  0.0423(4)  0.0294(4)  0.0127(3)  -0.0030(3)  -0.0013(3)
 N(1)  0.0341(5)  0.0391(5)  0.0277(5)  0.0050(4)  0.0008(4)  -0.0048(4)
 N(3)  0.0358(5)  0.0437(5)  0.0245(4)  0.0012(4)  -0.0035(4)  -0.0010(4)
 N(4)  0.0286(5)  0.0367(5)  0.0251(4)  0.0057(4)  -0.0050(3)  0.0013(4)
 N(7)  0.0377(5)  0.0406(5)  0.0276(5)  0.0112(4)  -0.0081(4)  -0.0030(4)
 N(8)  0.0270(4)  0.0333(4)  0.0235(4)  0.0033(3)  -0.0004(3)  -0.0004(3)
 C(2)  0.0380(6)  0.0437(6)  0.0246(5)  0.0014(5)  0.0020(4)  -0.0057(4)
 C(3)  0.0267(5)  0.0329(5)  0.0238(5)  -0.0014(4)  -0.0033(4)  0.0043(4)
 C(5)  0.0292(5)  0.0314(5)  0.0257(5)  0.0007(4)  0.0006(4)  0.0018(4)
 C(6)  0.0324(6)  0.0369(6)  0.0225(5)  0.0030(4)  -0.0039(4)  -0.0004(4)
 C(7)  0.0279(5)  0.0305(5)  0.0240(5)  -0.0017(4)  -0.0034(4)  0.0022(4)
_refine_ls_R_factor_obs  0.0360
_refine_ls_wR_factor_obs  0.0550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 O(5) C(5) 1.247(2) . . ?
 N(1) N(8) 1.382(2) . . ?
 N(1) C(2) 1.315(2) . . ?
 N(3) C(2) 1.362(2) . . ?
 N(3) C(3a) 1.316(2) . . ?
 N(4) C(3a) 1.349(2) . . ?
 N(4) C(5) 1.388(2) . . ?
 N(4) H(4) 0.93(2) . . no
 N(7) C(7) 1.333(2) . . ?
 N(7) H(7b) 0.91(2) . . no
 N(7) H(7a) 0.87(2) . . no
 N(8) C(3a) 1.356(2) . . ?
 N(8) C(7) 1.380(2) . . ?
 C(2) H(2) 0.96(2) . . no
 C(5) C(6) 1.418(2) . . ?
 C(6) C(7) 1.366(2) . . ?
 C(6) H(6) 1.00(2) . . no