#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005692.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_2005692 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2865 _journal_page_last 2868 _publ_section_title ; 2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1H)-one Methanol Solvate and 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one ; _chemical_formula_moiety 'C10 H11 N3 O, C H4 O' _chemical_formula_sum 'C11 H15 N3 O2' _chemical_formula_structural 'C10 H11 N3 O (C H4 O)' _chemical_formula_weight 221.3 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 8.856(1) _cell_length_b 24.985(2) _cell_length_c 10.507(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2324.9(4) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.264 _cell_measurement_temperature 291(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 0.3175(3) 0.52764(10) 0.4119(2) 0.0554(8) N2 1 0.4021(3) 0.56824(11) 0.3497(2) 0.0542(8) C3 1 0.3999(4) 0.57497(13) 0.2249(3) 0.0522(9) N4 1 0.3424(4) 0.53732(11) 0.1525(2) 0.0565(9) C5 1 0.3149(6) 0.48323(14) 0.2039(3) 0.0606(11) C6 1 0.2714(4) 0.48771(13) 0.3414(3) 0.0517(9) O6 1 0.1916(3) 0.45062(9) 0.3889(2) 0.0636(8) C7 1 0.4519(4) 0.62547(13) 0.1643(3) 0.0504(9) C8 1 0.5515(5) 0.6224(2) 0.0621(3) 0.0605(10) C9 1 0.5974(5) 0.6685(2) 0.0001(4) 0.0688(11) C10 1 0.5430(6) 0.7168(2) 0.0393(4) 0.0817(14) C11 1 0.4444(6) 0.7212(2) 0.1412(4) 0.0829(14) C12 1 0.3972(5) 0.67499(15) 0.2032(4) 0.0656(11) C13 1 0.4859(5) 0.6010(2) 0.4397(4) 0.0677(12) OM1 1 0.1705(4) 0.35671(10) 0.2561(2) 0.0777(9) CM1 1 0.2712(7) 0.3266(2) 0.3294(5) 0.0844(14) H4 1 0.333(4) 0.5436(14) 0.064(5) 0.091 H5a 1 0.411(5) 0.4656(16) 0.196(4) 0.091 H5b 1 0.224(5) 0.4704(16) 0.157(4) 0.091 H8 1 0.587(5) 0.5903(16) 0.033(4) 0.091 H9 1 0.672(5) 0.6655(15) -0.074(4) 0.091 H10 1 0.571(5) 0.7470(18) -0.002(4) 0.091 H11 1 0.403(5) 0.7510(17) 0.166(4) 0.091 H12 1 0.319(5) 0.6781(15) 0.273(4) 0.091 H13a 1 0.553(5) 0.5787(16) 0.487(4) 0.091 H13b 1 0.413(5) 0.6203(17) 0.495(4) 0.091 H13c 1 0.562(4) 0.6265(17) 0.397(4) 0.091 HMa 1 0.282(5) 0.2897(16) 0.296(4) 0.091 HMb 1 0.254(5) 0.3343(15) 0.415(5) 0.091 HMc 1 0.378(5) 0.3424(16) 0.311(4) 0.091 _cod_database_code 2005692