#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009065.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_2009065 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; 5-Methyl-3-nonanoyl-1,3,4-thiadiazole-2(3H)-thione and 3-decanoyl-5-methyl-1,3,4-thiadiazole-2(3H)-thione ; loop_ _publ_author_name 'Low, John Nicolson' 'Cook, Andrew' 'Imrie, Corrie T.' 'Wardell, James L.' _chemical_formula_sum 'C13 H22 N2 O S2' _chemical_formula_weight 286.45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 8.0494(7) _cell_length_b 9.2472(4) _cell_length_c 20.1232(16) _cell_angle_alpha 90.00 _cell_angle_beta 94.709(3) _cell_angle_gamma 90.00 _cell_volume 1492.80(19) _cell_formula_units_Z 4 _cell_measurement_temperature 150.00(10) _exptl_crystal_density_diffrn 1.275 _diffrn_ambient_temperature 150.00(10) 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 S1 .69940(10) .46668(7) .05098(4) .0343(2) Uani d . 1 . . S C2 .6290(3) .3240(3) .09701(14) .0268(7) Uani d . 1 . . C S2 .65641(10) .15416(7) .07616(4) .0373(2) Uani d . 1 . . S N3 .5519(3) .3832(2) .14957(10) .0252(6) Uani d . 1 . . N N4 .5416(3) .5340(2) .15205(11) .0267(6) Uani d . 1 . . N C5 .6134(3) .5900(3) .10354(14) .0261(7) Uani d . 1 . . C C51 .6228(4) .7499(3) .09292(15) .0356(8) Uani d . 1 . . C C6 .4790(4) .3041(3) .20097(14) .0292(7) Uani d . 1 . . C O6 .4752(3) .17479(19) .19909(10) .0470(6) Uani d . 1 . . O C7 .4144(4) .3931(3) .25577(13) .0285(7) Uani d . 1 . . C C8 .3681(3) .2983(3) .31331(13) .0282(7) Uani d . 1 . . C C9 .3220(3) .3846(3) .37359(13) .0283(7) Uani d . 1 . . C C10 .2837(3) .2918(3) .43280(13) .0266(7) Uani d . 1 . . C C11 .2450(3) .3784(3) .49383(13) .0262(7) Uani d . 1 . . C C12 .2078(3) .2860(3) .55303(13) .0251(7) Uani d . 1 . . C C13 .1716(3) .3713(3) .61482(13) .0260(7) Uani d . 1 . . C C14 .1345(3) .2755(3) .67349(13) .0292(7) Uani d . 1 . . C C15 .1007(4) .3578(3) .73602(14) .0419(8) Uani d . 1 . . C H51A .5657 .7744 .0506 .053 Uiso calc R 1 . . H H51B .7374 .7789 .0935 .053 Uiso calc R 1 . . H H51C .5711 .7990 .1279 .053 Uiso calc R 1 . . H H7A .3172 .4469 .2382 .034 Uiso calc R 1 . . H H7B .4991 .4620 .2720 .034 Uiso calc R 1 . . H H8A .4614 .2356 .3268 .034 Uiso calc R 1 . . H H8B .2745 .2374 .2980 .034 Uiso calc R 1 . . H H9A .4135 .4492 .3874 .034 Uiso calc R 1 . . H H9B .2254 .4438 .3605 .034 Uiso calc R 1 . . H H10A .1891 .2303 .4196 .032 Uiso calc R 1 . . H H10B .3785 .2296 .4447 .032 Uiso calc R 1 . . H H11A .3393 .4404 .5068 .031 Uiso calc R 1 . . H H11B .1498 .4402 .4820 .031 Uiso calc R 1 . . H H12A .3023 .2231 .5643 .030 Uiso calc R 1 . . H H12B .1124 .2251 .5401 .030 Uiso calc R 1 . . H H13A .0768 .4341 .6038 .031 Uiso calc R 1 . . H H13B .2668 .4320 .6280 .031 Uiso calc R 1 . . H H14A .0384 .2158 .6603 .035 Uiso calc R 1 . . H H14B .2287 .2116 .6838 .035 Uiso calc R 1 . . H H15A .0795 .2906 .7707 .063 Uiso calc R 1 . . H H15B .0052 .4190 .7269 .063 Uiso calc R 1 . . H H15C .1959 .4160 .7501 .063 Uiso calc R 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 S1 .0429(5) .0330(4) .0291(5) .0040(4) .0164(4) .0041(3) C2 .0289(17) .0278(16) .0239(16) .0014(12) .0044(14) .0021(12) S2 .0486(6) .0317(4) .0329(5) .0042(4) .0119(4) -.0041(3) N3 .0344(15) .0227(12) .0193(13) -.0011(10) .0077(11) .0003(9) N4 .0328(15) .0233(12) .0245(14) -.0018(11) .0061(12) .0022(10) C5 .0278(17) .0278(16) .0233(16) -.0024(12) .0049(14) .0012(12) C51 .042(2) .0344(17) .0314(18) -.0015(14) .0113(16) .0062(13) C6 .0365(19) .0269(16) .0247(17) -.0028(13) .0051(14) .0011(13) O6 .0873(18) .0239(12) .0331(13) -.0051(10) .0254(12) .0002(9) C7 .0356(19) .0311(15) .0199(16) -.0016(13) .0090(14) .0004(12) C8 .0304(18) .0296(15) .0253(17) -.0019(12) .0066(14) .0025(12) C9 .0326(19) .0263(15) .0271(17) -.0005(12) .0091(14) .0032(12) C10 .0275(18) .0270(15) .0257(18) .0011(12) .0045(14) .0024(12) C11 .0293(17) .0248(15) .0246(16) .0001(12) .0038(14) .0009(12) C12 .0265(17) .0243(14) .0254(16) .0017(12) .0071(13) .0017(12) C13 .0286(18) .0244(15) .0255(16) .0013(12) .0054(14) .0010(12) C14 .0360(19) .0296(15) .0227(17) -.0005(13) .0075(14) .0010(12) C15 .057(2) .0441(18) .0262(18) -.0066(16) .0106(17) -.0015(14) 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 S1 C2 . 1.734(3) no S1 C5 . 1.737(3) no C2 N3 . 1.382(3) no C2 S2 . 1.646(2) no N3 N4 . 1.398(3) no N3 C6 . 1.431(3) no N4 C5 . 1.284(3) no C5 C51 . 1.497(3) no C6 O6 . 1.197(3) no C6 C7 . 1.502(4) no C7 C8 . 1.523(3) no C8 C9 . 1.523(3) no C9 C10 . 1.520(3) no C10 C11 . 1.520(3) no C11 C12 . 1.516(3) no C12 C13 . 1.520(3) no C13 C14 . 1.525(3) no C14 C15 . 1.514(4) no