#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011141.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_2011141 _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 'Lenac3' _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 11.1270(6) _cell_length_b 9.1950(9) _cell_length_c 13.0940(11) _cell_angle_alpha 90.00 _cell_angle_beta 101.264(5) _cell_angle_gamma 90.00 _cell_volume 1313.88(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.473 _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 .17723(18) .3667(2) .54611(15) .0837(6) Uani d . 1 . . O O2 .50592(14) .65544(19) .65163(13) .0662(5) Uani d . 1 . . O O3 .02820(19) .6423(3) -.14645(15) .0953(7) Uani d . 1 . . O O4 .1423(2) .4526(3) -.13815(17) .1060(8) Uani d . 1 . . O N1 .34684(16) .50221(19) .59971(13) .0499(5) Uani d . 1 . . N N2 .23395(16) .5199(2) .42872(13) .0520(5) Uani d . 1 . . N N3 .39908(14) .67631(19) .48649(13) .0460(5) Uani d . 1 . . N N4 .30495(15) .6909(2) .31697(14) .0530(5) Uani d . 1 . . N N5 .1031(2) .5582(3) -.09866(17) .0699(7) Uani d . 1 . . N C1 .2480(2) .4572(3) .52613(18) .0550(6) Uani d . 1 . . C C2 .30940(17) .6280(2) .40360(17) .0446(5) Uani d . 1 . . C C3 .42251(18) .6142(2) .58353(17) .0479(5) Uani d . 1 . . C C4 .24684(18) .6488(2) .21708(16) .0475(5) Uani d . 1 . . C C5 .2826(2) .5246(3) .1702(2) .0612(7) Uani d . 1 . . C C6 .2346(2) .4938(3) .0680(2) .0627(7) Uani d . 1 . . C C7 .15078(19) .5877(3) .01162(17) .0522(6) Uani d . 1 . . C C8 .1117(2) .7097(3) .05584(18) .0546(6) Uani d . 1 . . C C9 .1611(2) .7414(3) .15849(18) .0529(6) Uani d . 1 . . C C10 .1216(3) .4781(5) .3542(3) .0846(11) Uani d . 1 . . C C11 .4765(3) .7988(3) .4680(2) .0615(7) Uani d . 1 . . C C12 .3638(3) .4393(4) .7049(2) .0715(8) Uani d . 1 . . C H5 .340(3) .462(3) .209(2) .082(8) Uiso d . 1 . . H H6 .256(3) .412(3) .033(2) .092(10) Uiso d . 1 . . H H8 .049(2) .768(3) .018(2) .071(7) Uiso d . 1 . . H H9 .136(2) .833(3) .1891(19) .065(7) Uiso d . 1 . . H H101 .062(4) .443(5) .391(4) .173(19) Uiso d . 1 . . H H102 .148(3) .409(4) .314(3) .109(14) Uiso d . 1 . . H H103 .093(3) .558(4) .313(3) .116(13) Uiso d . 1 . . H H111 .510(3) .782(4) .408(3) .112(12) Uiso d . 1 . . H H112 .539(3) .817(4) .536(3) .120(11) Uiso d . 1 . . H H113 .426(3) .888(4) .447(3) .114(12) Uiso d . 1 . . H H121 .298(4) .380(5) .707(3) .145(16) Uiso d . 1 . . H H122 .356(4) .520(5) .758(3) .150(16) Uiso d . 1 . . H H123 .438(3) .399(4) .723(3) .117(13) 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 .0977(14) .0841(14) .0648(12) -.0418(11) .0048(10) .0142(10) O2 .0609(10) .0734(11) .0533(10) -.0043(8) -.0162(8) -.0060(9) O3 .0811(13) .148(2) .0479(11) -.0086(14) -.0085(10) .0071(13) O4 .137(2) .1195(19) .0654(14) -.0160(15) .0293(13) -.0373(13) N1 .0581(10) .0493(10) .0387(10) .0000(8) .0008(8) .0028(8) N2 .0525(10) .0593(12) .0403(11) -.0169(9) -.0005(8) .0007(9) N3 .0442(9) .0487(10) .0408(10) -.0064(8) -.0023(7) -.0024(8) N4 .0531(10) .0596(11) .0424(11) -.0093(9) -.0001(8) .0041(9) N5 .0642(13) .1011(18) .0455(13) -.0279(13) .0135(11) -.0084(13) C1 .0626(14) .0551(14) .0447(14) -.0097(11) .0040(10) .0008(11) C2 .0414(10) .0467(12) .0430(13) -.0032(9) .0018(9) -.0012(10) C3 .0470(11) .0474(12) .0444(13) .0060(9) -.0032(9) -.0048(10) C4 .0439(10) .0551(13) .0411(12) -.0091(9) .0022(9) .0033(10) C5 .0575(14) .0559(15) .0631(17) .0026(11) -.0058(12) -.0005(12) C6 .0621(15) .0622(15) .0627(17) -.0025(12) .0094(12) -.0116(13) C7 .0479(12) .0715(15) .0367(12) -.0140(11) .0070(9) -.0023(11) C8 .0461(12) .0744(16) .0419(13) .0015(11) .0052(10) .0070(12) C9 .0518(12) .0599(14) .0464(13) .0043(11) .0081(10) .0009(11) C10 .077(2) .114(3) .0532(18) -.050(2) -.0122(15) .009(2) C11 .0600(14) .0588(16) .0627(17) -.0197(12) .0043(13) -.0025(13) C12 .085(2) .080(2) .0450(15) .0042(17) .0023(14) .0147(15) 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 . 1.209(3) ? O2 C3 . 1.215(2) ? O3 N5 . 1.217(3) ? O4 N5 . 1.220(3) ? N1 C3 . 1.373(3) ? N1 C1 . 1.377(3) ? N1 C12 . 1.471(3) ? N2 C1 . 1.381(3) ? N2 C2 . 1.381(3) ? N2 C10 . 1.478(3) ? N3 C3 . 1.371(3) ? N3 C2 . 1.396(3) ? N3 C11 . 1.466(3) ? N4 C2 . 1.265(3) ? N4 C4 . 1.396(3) ? N5 C7 . 1.463(3) ? C4 C5 . 1.391(3) ? C4 C9 . 1.392(3) ? C5 C6 . 1.371(4) ? C5 H5 . .93(3) ? C6 C7 . 1.375(4) ? C6 H6 . .94(3) ? C7 C8 . 1.372(3) ? C8 C9 . 1.380(3) ? C8 H8 . .94(3) ? C9 H9 . 1.00(2) ? C10 H101 . .95(5) ? C10 H102 . .91(4) ? C10 H103 . .93(4) ? C11 H111 . .95(4) ? C11 H112 . 1.03(4) ? C11 H113 . 1.00(4) ? C12 H121 . .91(4) ? C12 H122 . 1.03(5) ? C12 H123 . .89(4) ? _cod_database_code 2011141