#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011139.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_2011139 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 832 _journal_page_last 835 _publ_section_title ; 3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (II), 3,5-dimethyl-6-(N-methyl-4-anilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione (III), 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione, (IV) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Taycher, Hellena' 'Shteiman, Vitaly' 'Botoshansky, Mark' 'Kaftory, Menahem' _chemical_name_common 'Lena-3b' _chemical_formula_sum 'C12 H13 N5 O4' _chemical_formula_weight 291.27 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.3330(12) _cell_length_b 16.0250(14) _cell_length_c 7.1620(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.587(5) _cell_angle_gamma 90.00 _cell_volume 1294.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.495 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .08281(17) .37408(11) .7172(3) .0739(6) Uani d . 1 . . O O2 -.11797(15) .13533(12) .5758(3) .0681(6) Uani d . 1 . . O O3 .36497(18) -.12662(12) .1907(3) .0749(6) Uani d . 1 . . O O4 .4256(2) -.20089(12) .4296(3) .0851(7) Uani d . 1 . . O N1 -.02049(17) .25642(12) .6440(3) .0452(5) Uani d . 1 . . N N2 .17820(17) .25231(12) .7828(3) .0450(5) Uani d . 1 . . N N3 .07128(16) .12819(11) .7127(3) .0448(5) Uani d . 1 . . N N4 .27060(17) .12495(12) .8331(3) .0469(5) Uani d . 1 . . N N5 .38699(19) -.13619(14) .3597(4) .0554(6) Uani d . 1 . . N C1 .0819(2) .29840(15) .7175(3) .0473(6) Uani d . 1 . . C C2 .1728(2) .17107(14) .7743(3) .0408(6) Uani d . 1 . . C C3 -.0293(2) .17154(15) .6385(3) .0467(6) Uani d . 1 . . C C4 .3068(2) .05973(14) .7139(3) .0427(6) Uani d . 1 . . C C5 .2938(2) .07099(15) .5228(4) .0469(6) Uani d . 1 . . C C6 .3218(2) .00644(15) .4054(4) .0484(7) Uani d . 1 . . C C7 .3643(2) -.06716(14) .4848(3) .0432(6) Uani d . 1 . . C C8 .3815(2) -.07856(16) .6750(4) .0514(7) Uani d . 1 . . C C9 .3523(2) -.01390(16) .7914(4) .0525(7) Uani d . 1 . . C C10 -.1269(3) .3047(2) .5811(5) .0645(9) Uani d . 1 . . C C11 .0564(3) .03802(17) .7479(5) .0590(8) Uani d . 1 . . C C12 .3655(3) .1676(2) .9503(5) .0636(9) Uani d . 1 . . C H5 .266(2) .1269(16) .471(3) .057(7) Uiso d . 1 . . H H6 .310(2) .0144(14) .283(4) .053(8) Uiso d . 1 . . H H8 .411(2) -.1327(16) .727(3) .062(7) Uiso d . 1 . . H H9 .358(2) -.0271(17) .931(4) .081(9) Uiso d . 1 . . H H101 -.100(3) .356(2) .510(5) .106(11) Uiso d . 1 . . H H102 -.185(5) .273(3) .546(7) .18(2) Uiso d . 1 . . H H103 -.150(4) .341(3) .668(6) .143(18) Uiso d . 1 . . H H111 -.026(3) .0301(18) .771(4) .089(10) Uiso d . 1 . . H H112 .099(3) .026(2) .870(5) .106(13) Uiso d . 1 . . H H113 .085(3) .0064(18) .642(5) .089(10) Uiso d . 1 . . H H121 .398(3) .2053(19) .881(5) .088(12) Uiso d . 1 . . H H122 .425(3) .126(2) .997(4) .102(11) Uiso d . 1 . . H H123 .341(3) .194(2) 1.064(6) .131(14) Uiso d . 1 . . H 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 O1 .0752(14) .0388(11) .1032(17) .0023(9) -.0141(11) -.0062(10) O2 .0438(11) .0661(12) .0920(16) -.0100(10) -.0057(10) -.0098(10) O3 .0897(16) .0787(14) .0561(13) .0127(11) .0054(11) -.0114(11) O4 .1127(18) .0559(13) .0856(16) .0348(12) .0042(13) -.0015(11) N1 .0404(12) .0439(12) .0505(13) .0058(9) .0003(9) -.0035(10) N2 .0439(12) .0413(11) .0491(12) -.0035(9) .0015(9) -.0067(9) N3 .0397(12) .0392(11) .0555(13) -.0039(9) .0042(9) -.0027(9) N4 .0407(12) .0507(12) .0476(12) .0055(10) -.0041(9) -.0076(10) N5 .0525(14) .0497(13) .0642(16) .0067(11) .0061(11) -.0057(12) C1 .0508(16) .0438(15) .0473(15) -.0007(12) .0047(12) -.0021(12) C2 .0385(14) .0453(14) .0385(14) -.0021(11) .0029(11) -.0043(11) C3 .0404(15) .0526(15) .0473(15) -.0034(12) .0060(12) -.0048(12) C4 .0397(14) .0423(14) .0457(15) .0023(11) .0019(11) -.0021(11) C5 .0472(15) .0420(14) .0510(16) .0034(12) .0029(12) .0027(12) C6 .0503(16) .0519(16) .0427(17) .0027(12) .0039(12) .0015(13) C7 .0383(14) .0410(13) .0500(15) .0021(10) .0030(11) -.0031(11) C8 .0456(16) .0482(15) .0596(18) .0082(12) .0001(13) .0060(13) C9 .0560(17) .0526(16) .0474(16) .0086(12) -.0026(13) -.0003(13) C10 .058(2) .0604(19) .073(2) .0151(16) -.0050(17) .0042(17) C11 .057(2) .0439(16) .077(2) -.0081(13) .0113(17) .0001(15) C12 .0498(19) .077(2) .061(2) .0046(17) -.0120(16) -.0182(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.213(3) ? O2 C3 . 1.209(3) ? O3 N5 . 1.222(3) ? O4 N5 . 1.214(3) ? N1 C3 . 1.364(3) ? N1 C1 . 1.399(3) ? N1 C10 . 1.467(3) ? N2 C2 . 1.304(3) ? N2 C1 . 1.362(3) ? N3 C2 . 1.375(3) ? N3 C3 . 1.395(3) ? N3 C11 . 1.479(3) ? N4 C2 . 1.364(3) ? N4 C4 . 1.435(3) ? N4 C12 . 1.467(3) ? N5 C7 . 1.462(3) ? C4 C5 . 1.374(3) ? C4 C9 . 1.382(3) ? C5 C6 . 1.389(3) ? C5 H5 . 1.01(2) ? C6 C7 . 1.376(3) ? C6 H6 . .88(2) ? C7 C8 . 1.369(3) ? C8 C9 . 1.389(3) ? C8 H8 . .99(3) ? C9 H9 . 1.01(3) ? C10 H101 . 1.04(4) ? C10 H102 . .85(5) ? C10 H103 . .90(5) ? C11 H111 . .97(3) ? C11 H112 . .98(4) ? C11 H113 . .99(3) ? C12 H121 . .89(3) ? C12 H122 . .98(3) ? C12 H123 . .98(4) ? _cod_database_code 2011139