#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005693.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_2005693 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _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' _chemical_formula_sum 'C10 H11 N3 O' _chemical_formula_structural 'C10 H11 N3 O' _chemical_formula_weight 189.22 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 6.6707(5) _cell_length_b 7.0151(5) _cell_length_c 20.722(1) _cell_angle_alpha 90.00 _cell_angle_beta 98.71(1) _cell_angle_gamma 90.00 _cell_volume 958.5(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.311 _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 0.2477(2) 0.4287(2) 0.95301(7) 0.0445(4) N2 1 0.0693(2) 0.4607(2) 0.90889(7) 0.0420(4) C3 1 -0.0334(2) 0.3081(2) 0.89075(8) 0.0378(4) N4 1 0.0351(2) 0.1289(2) 0.90749(7) 0.0474(4) C5 1 0.2532(3) 0.1024(3) 0.92074(10) 0.0498(5) C6 1 0.3519(2) 0.2660(2) 0.95940(8) 0.0432(4) O6 1 0.5186(2) 0.2507(2) 0.99457(7) 0.0606(4) C7 1 -0.2319(2) 0.3370(2) 0.84853(7) 0.0379(4) C8 1 -0.2913(3) 0.2221(3) 0.79429(8) 0.0449(4) C9 1 -0.4750(3) 0.2534(3) 0.75436(9) 0.0501(5) C10 1 -0.6002(3) 0.3993(3) 0.76856(9) 0.0535(5) C11 1 -0.5416(3) 0.5159(3) 0.82187(9) 0.0503(5) C12 1 -0.3580(2) 0.4850(2) 0.86192(8) 0.0430(4) C13 1 -0.0951(3) -0.0368(3) 0.90918(11) 0.0546(5) H1 1 0.313(3) 0.543(3) 0.9714(10) 0.068(6) H5a 1 0.279(3) -0.012(3) 0.9457(10) 0.064(6) H5b 1 0.315(3) 0.091(3) 0.8780(11) 0.075(6) H8 1 -0.205(3) 0.120(3) 0.7836(9) 0.056(5) H9 1 -0.517(3) 0.169(3) 0.7169(10) 0.058(5) H10 1 -0.732(3) 0.422(3) 0.7414(10) 0.061(5) H11 1 -0.634(3) 0.621(3) 0.8325(10) 0.071(6) H12 1 -0.319(3) 0.566(3) 0.9009(9) 0.055(5) H13a 1 -0.100(3) -0.114(4) 0.8692(12) 0.086(7) H13b 1 -0.237(4) 0.003(4) 0.9147(14) 0.104(9) H13c 1 -0.041(3) -0.117(3) 0.9474(12) 0.080(7)