#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011281.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_2011281 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 992 _journal_page_last 994 _publ_section_title ; (E)-2-[2-(1-Naphthyl)vinyl]-3-tosyl-2,3-dihydro-1H-benzothiazole ; loop_ _publ_author_name 'Maiti, Susim' 'Mukherjee, Monika' 'Nandi, Bidisha' 'Helliwell, Madeleine' 'Kundu, Nitya G.' _chemical_formula_moiety 'C26 H21 N O2 S2' _chemical_formula_sum 'C26 H21 N O2 S2' _chemical_formula_structural 'C26 H21 N O2 S2' _chemical_formula_analytical 'C26 H21 N O2 S2' _chemical_formula_weight 443.56 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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' _cell_length_a 10.006(4) _cell_length_b 8.543(3) _cell_length_c 26.090(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.52(4) _cell_angle_gamma 90.00 _cell_volume 2205.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.336 _diffrn_ambient_temperature 296.2 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 S1 .68306(12) .12191(12) .13897(4) .0418(3) Uani d . 1 . . S S2 .72636(13) -.31393(14) .19327(4) .0487(3) Uani d . 1 . . S N .6235(4) -.0549(4) .14712(12) .0394(8) Uani d . 1 . . N O1 .5988(4) .1867(4) .09521(12) .0561(9) Uani d . 1 . . O O2 .6927(4) .1978(4) .18794(12) .0545(9) Uani d . 1 . . O C1 .9521(6) .0613(7) .1587(2) .0624(14) Uani d . 1 . . C H1 .9382 .0418 .1926 .075 Uiso calc R 1 . . H C2 1.0811(6) .0500(7) .1455(3) .0713(16) Uani d . 1 . . C H2 1.1525 .0200 .1706 .086 Uiso calc R 1 . . H C3 1.1052(7) .0822(7) .0964(3) .0737(17) Uani d . 1 . . C C4 1.2456(7) .0734(10) .0824(3) .118(4) Uani d . 1 . . C H4A 1.291(3) .161(6) .093(2) .176 Uiso calc R 1 . . H H4B 1.2406(8) .064(8) .0478(19) .176 Uiso calc R 1 . . H H4C 1.289(3) -.010(6) .098(2) .176 Uiso calc R 1 . . H C5 .9983(8) .1224(9) .0605(3) .093(2) Uani d . 1 . . C H5 1.0134 .1440 .0269 .112 Uiso calc R 1 . . H C6 .8674(6) .1325(8) .0720(2) .0724(17) Uani d . 1 . . C H6 .7962 .1597 .0464 .087 Uiso calc R 1 . . H C7 .8447(5) .1014(5) .12186(16) .0425(10) Uani d . 1 . . C C8 .6233(4) -.1704(5) .10762(14) .0367(9) Uani d . 1 . . C C9 .5751(5) -.1500(6) .05554(16) .0518(12) Uani d . 1 . . C H9 .5357 -.0558 .0435 .062 Uiso calc R 1 . . H C10 .5865(6) -.2721(6) .02197(17) .0591(14) Uani d . 1 . . C H10 .5562 -.2595 -.0132 .071 Uiso calc R 1 . . H C11 .6420(5) -.4117(6) .0399(2) .0568(13) Uani d . 1 . . C H11 .6507 -.4920 .0165 .068 Uiso calc R 1 . . H C12 .6859(5) -.4355(6) .09261(19) .0500(12) Uani d . 1 . . C H12 .7204 -.5318 .1048 .060 Uiso calc R 1 . . H C13 .6767(4) -.3126(5) .12603(15) .0369(9) Uani d . 1 . . C C14 .6411(4) -.1258(5) .19956(16) .0395(10) Uani d . 1 . . C H14 .6991 -.0583 .2238 .047 Uiso calc . 1 . . H C15 .5076(5) -.1458(6) .21776(16) .0453(11) Uani d . 1 . . C H15 .4398 -.1988 .1964 .054 Uiso calc R 1 . . H C16 .4810(5) -.0932(6) .26178(17) .0460(11) Uani d . 1 . . C H16 .5524 -.0446 .2827 .055 Uiso calc R 1 . . H C17 .3535(5) -.1002(5) .28294(17) .0429(10) Uani d . 1 . . C C18 .2433(5) -.1782(7) .2576(2) .0590(13) Uani d . 1 . . C H18 .2516 -.2322 .2273 .071 Uiso calc R 1 . . H C19 .1185(5) -.1788(7) .2760(2) .0661(15) Uani d . 1 . . C H19 .0449 -.2302 .2574 .079 Uiso calc R 1 . . H C20 .1049(6) -.1052(7) .3207(2) .0632(14) Uani d . 1 . . C H20 .0220 -.1073 .3327 .076 Uiso calc R 1 . . H C21 .2130(5) -.0261(6) .3491(2) .0515(12) Uani d . 1 . . C C22 .2014(7) .0518(7) .3966(2) .0725(17) Uani d . 1 . . C H22 .1190 .0510 .4090 .087 Uiso calc R 1 . . H C23 .3057(7) .1254(9) .4234(2) .088(2) Uani d . 1 . . C H23 .2951 .1747 .4543 .106 Uiso calc R 1 . . H C24 .4305(7) .1304(9) .4062(2) .090(2) Uani d . 1 . . C H24 .5029 .1813 .4258 .108 Uiso calc R 1 . . H C25 .4465(6) .0597(7) .3602(2) .0630(15) Uani d . 1 . . C H25 .5296 .0666 .3485 .076 Uiso calc R 1 . . H C26 .3403(5) -.0231(5) .33032(17) .0422(10) Uani d . 1 . . C 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 .0519(7) .0315(5) .0425(6) .0052(5) .0091(5) .0003(4) S2 .0608(8) .0507(7) .0350(5) .0172(6) .0087(5) .0079(5) N .054(2) .0349(18) .0311(17) .0020(16) .0113(16) .0013(14) O1 .066(2) .0441(18) .0560(19) .0105(17) .0009(17) .0132(16) O2 .074(2) .0434(18) .0487(18) .0032(17) .0161(17) -.0155(14) C1 .059(4) .071(4) .058(3) .000(3) .013(3) .002(3) C2 .053(4) .081(4) .079(4) .005(3) .008(3) -.005(3) C3 .070(4) .068(4) .089(5) -.016(3) .033(4) -.021(3) C4 .082(5) .128(7) .158(8) -.024(5) .069(5) -.031(6) C5 .099(5) .123(6) .068(4) -.013(5) .048(4) .003(4) C6 .079(4) .094(4) .049(3) .000(4) .022(3) .011(3) C7 .049(3) .042(2) .039(2) -.006(2) .014(2) -.0035(19) C8 .042(2) .040(2) .0288(18) -.0053(19) .0054(17) -.0001(17) C9 .068(3) .049(3) .036(2) -.003(2) .002(2) .004(2) C10 .079(4) .066(4) .031(2) -.015(3) .005(2) -.006(2) C11 .061(3) .056(3) .054(3) -.013(3) .013(2) -.026(2) C12 .054(3) .041(2) .057(3) -.001(2) .013(2) -.007(2) C13 .042(2) .036(2) .0335(19) -.0030(19) .0072(17) -.0002(17) C14 .044(3) .036(2) .040(2) -.0005(19) .0126(19) .0006(18) C15 .047(3) .051(3) .038(2) -.001(2) .008(2) -.0041(19) C16 .043(3) .053(3) .044(2) -.008(2) .013(2) -.007(2) C17 .041(3) .044(2) .046(2) -.002(2) .015(2) .000(2) C18 .049(3) .069(3) .062(3) -.015(3) .017(2) -.011(3) C19 .044(3) .076(4) .079(4) -.021(3) .012(3) -.003(3) C20 .052(3) .065(3) .078(4) -.009(3) .024(3) .001(3) C21 .052(3) .050(3) .058(3) .001(2) .027(2) .007(2) C22 .078(4) .085(4) .065(4) .001(3) .046(3) -.005(3) C23 .103(5) .104(5) .068(4) -.012(5) .046(4) -.030(4) C24 .081(4) .119(6) .076(4) -.029(4) .032(3) -.050(4) C25 .057(3) .079(4) .059(3) -.006(3) .028(3) -.017(3) C26 .042(3) .045(2) .043(2) -.002(2) .017(2) .0029(19) 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 O2 . 1.423(3) yes S1 O1 . 1.426(3) yes S1 N . 1.649(4) yes S1 C7 . 1.750(5) yes S2 C13 . 1.751(4) yes S2 C14 . 1.838(4) yes N C8 . 1.426(5) yes N C14 . 1.482(5) yes C1 C7 . 1.375(7) no C1 C2 . 1.388(7) no C1 H1 . .9300 no C2 C3 . 1.365(9) no C2 H2 . .9300 no C3 C5 . 1.357(9) no C3 C4 . 1.506(9) no C4 H4A . .8987 no C4 H4B . .8987 no C4 H4C . .8987 no C5 C6 . 1.389(9) no C5 H5 . .9300 no C6 C7 . 1.379(6) no C6 H6 . .9300 no C8 C9 . 1.384(5) no C8 C13 . 1.384(6) no C9 C10 . 1.378(7) no C9 H9 . .9300 no C10 C11 . 1.368(7) no C10 H10 . .9300 no C11 C12 . 1.396(7) no C11 H11 . .9300 no C12 C13 . 1.377(6) no C12 H12 . .9300 no C14 C15 . 1.492(6) yes C14 H14 . .9800 no C15 C16 . 1.297(6) yes C15 H15 . .9300 no C16 C17 . 1.465(6) yes C16 H16 . .9300 no C17 C18 . 1.371(6) no C17 C26 . 1.424(6) no C18 C19 . 1.403(7) no C18 H18 . .9300 no C19 C20 . 1.349(7) no C19 H19 . .9300 no C20 C21 . 1.392(7) no C20 H20 . .9300 no C21 C22 . 1.425(7) no C21 C26 . 1.431(6) no C22 C23 . 1.326(8) no C22 H22 . .9300 no C23 C24 . 1.388(8) no C23 H23 . .9300 no C24 C25 . 1.374(7) no C24 H24 . .9300 no C25 C26 . 1.412(7) no C25 H25 . .9300 no