data_1101090
_journal_name_full  'Journal of Molecular Structure'
_journal_volume  519
_journal_page_first  165
_journal_page_last  172
_journal_year  2000
loop_
_publ_author_name
  'Mohammad Abul Haj'
  'Juan M. Salas'
  'Miguel Quir\'os'
  'Jos\'e Molina'
  'Ren\'e Faure'
_publ_section_title
;
 5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine:
 characterization and theoretical study
;
_chemical_formula_sum  'C5 H5 O1.5 N4'
_chemical_formula_weight  145.12
_cell_length_a  28.836(3)
_cell_length_b  3.6902(2)
_cell_length_c  12.116(1)
_cell_angle_alpha  90.0
_cell_angle_beta  109.763(3)
_cell_angle_gamma  90.0
_cell_volume  1213.3(5)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.59
_cell_measurement_temperature  '253'
_refine_ls_R_factor_obs  0.036
_refine_ls_wR_factor_obs  0.037
loop_
_symmetry_equiv_pos_as_xyz
 +X,+Y,+Z
 -X,-Y,-Z
 -X+0.5,-Y+0.5,-Z
 +X+0.5,+Y+0.5,+Z
 -X,+Y,-Z+0.5
 +X,-Y,+Z+0.5
 +X+0.5,-Y+0.5,+Z+0.5
 -X+0.5,+Y+0.5,-Z+0.5
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_cell_setting  monoclinic
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_occupancy
_atom_site_thermal_displace_type
 O7  O  0.19220(5)  0.2756(3)  0.2821(1)  0.0424(7)  1.00 Uij
 O1W  O  0.00000  0.9654(6)  -0.2500  0.0584(7)  0.50 Uij
 N1  N  0.09740(6)  0.5717(4)  0.1766(1)  0.0360(9)  1.00 Uij
 N3  N  0.06160(6)  0.6352(4)  -0.0212(1)  0.0388(9)  1.00 Uij
 N4  N  0.12880(6)  0.3737(4)  -0.0714(1)  0.037(1)  1.00 Uij
 N8  N  0.12800(5)  0.4396(4)  0.1194(1)  0.0298(8)  1.00 Uij
 C2  C  0.05880(8)  0.6824(5)  0.0886(2)  0.040(1)  1.00 Uij
 C5  C  0.17440(9)  0.2234(5)  -0.0249(2)  0.041(1)  1.00 Uij
 C6  C  0.19740(8)  0.1778(5)  0.0914(2)  0.039(1)  1.00 Uij
 C7  C  0.17540(7)  0.2932(5)  0.1751(2)  0.032(1)  1.00 Uij
 C3A  C  0.10530(7)  0.4835(5)  0.0022(2)  0.031(1)  1.00 Uij
 H4  H  0.1134(8)  0.422(6)  -0.161(2)  0.05(1)  1.00 Uiso
 H2  H  0.0276(9)  0.798(6)  0.106(2)  0.050(6)  1.00 Uiso
 H6  H  0.2305(9)  0.078(6)  0.124(2)  0.050(7)  1.00 Uiso
 H5  H  0.1885(9)  0.138(6)  -0.089(2)  0.050(6)  1.00 Uiso
 H1W  H  0.017(1)  0.822(7)  -0.187(2)  0.05(1)  1.00 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
 O7  0.044(1)  0.052(1)  0.0262(8)  -.0006(6)  0.0084(7)  0.0044(6)
 O1W  0.068(2)  0.057(2)  0.043(1)  0.0000  0.017(1)  0.0000
 N1  0.036(1)  0.041(1)  0.029(1)  -.0018(8)  0.0169(9)  -.0030(8)
 N3  0.040(1)  0.042(1)  0.029(1)  0.0004(8)  0.0087(8)  0.0020(8)
 N4  0.046(1)  0.039(1)  0.0236(9)  -.0017(8)  0.0144(9)  -.0009(8)
 N8  0.032(1)  0.0308(9)  0.0238(9)  -.0015(7)  0.0113(8)  -.0002(7)
 C2  0.039(1)  0.038(1)  0.037(1)  -.005(1)  0.012(1)  -.002(1)
 C5  0.050(1)  0.032(1)  0.038(1)  -.003(1)  0.022(1)  -.001(1)
 C6  0.040(1)  0.035(1)  0.038(1)  -.001(1)  0.019(1)  0.0008(9)
 C7  0.035(1)  0.028(1)  0.029(1)  -.0057(9)  0.010(1)  0.0022(9)
 C3A  0.037(1)  0.029(1)  0.023(1)  -.0040(9)  0.009(1)  0.0002(8)
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
 O7  C7  1.223(3) . . ?
 N1  N8  1.382(2) . . ?
 N1  C2  1.320(3) . . ?
 N3  C2  1.372(3) . . ?
 N3  C3A  1.319(3) . . ?
 N4  C5  1.363(3) . . ?
 N4  C3A  1.350(3) . . ?
 N8  C7  1.412(3) . . ?
 N8  C3A  1.358(3) . . ?
 C5  C6  1.349(3) . . ?
 C6  C7  1.429(3) . . ?
 O1W  H1W  0.93(3) . . ?
 C6  H6  0.97(3) . . ?