#------------------------------------------------------------------------------ #$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $ #$Revision: 209540 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101594.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_8101594 loop_ _publ_author_name 'Orgueira, H.' 'Haj, M. A.' 'Salas, J. M.' 'Jensen, W. P' 'Tiekink, E. R. T.' _publ_section_title ; Crystal structure of 4,5-dihydro-7-amino-5-oxo-[1,2,4]-triazolo-[1, 5-a]pyrimidine, C~5~H~5~N~5~O ; _journal_coden_ASTM ZKNSFT _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 517 _journal_page_last 518 _journal_paper_doi 10.1515/ncrs-1999-0459 _journal_volume 214 _journal_year 1999 _chemical_formula_moiety 'C5 H5 N5 O ' _chemical_formula_sum 'C5 H5 N5 O' _chemical_formula_weight 151.13 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 92.509(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.0756(6) _cell_length_b 8.9631(8) _cell_length_c 13.4484(7) _cell_measurement_temperature 293 _cell_volume 611.22(8) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.642 _refine_ls_R_factor_obs 0.0360 _refine_ls_wR_factor_obs 0.0550 _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C5 H5 N5 O ' _cod_database_code 8101594 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 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) 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_ _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 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 87591