#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007136.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_2007136 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 529 _journal_page_last 531 _publ_section_title ; 2-Salicylideneamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile ; loop_ _publ_author_name 'Elerman, Yal\;cin' 'Elmali, Ayhan' _chemical_formula_sum 'C16 H14 N2 O S' _chemical_formula_weight 282.35 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 7.424(4) _cell_length_b 14.303(3) _cell_length_c 26.510(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2815.0(16) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.332 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0338 _refine_ls_wR_factor_obs .0876 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .23966(5) .17660(3) .309286(14) .0472(2) Uani d . 1 . S O1 .1410(2) .04699(9) .11946(5) .0662(4) Uani d . 1 . O H1O .136(3) .0494(15) .1525(10) .079 Uiso d . 1 . H N1 .1919(2) .10887(9) .21165(5) .0430(3) Uani d . 1 . N N2 .0156(2) -.12647(13) .23505(8) .0829(6) Uani d . 1 . N C1 .2006(2) .13229(12) .10410(6) .0486(4) Uani d . 1 . C C2 .2051(3) .1503(2) .05301(6) .0648(5) Uani d . 1 . C H2 .1694 .1045 .0302 .078 Uiso calc . 1 . H C3 .2622(3) .2359(2) .03566(7) .0727(6) Uani d . 1 . C H3 .2621 .2480 .0012 .087 Uiso calc . 1 . H C4 .3192(3) .30349(15) .06855(8) .0723(6) Uani d . 1 . C H4 .3616 .3604 .0564 .087 Uiso calc . 1 . H C5 .3133(3) .28674(13) .11947(7) .0613(5) Uani d . 1 . C H5 .3496 .3333 .1418 .074 Uiso calc . 1 . H C6 .2535(2) .20071(12) .13850(6) .0453(4) Uani d . 1 . C C7 .2462(2) .18624(13) .19265(6) .0508(5) Uani d . 1 . C H7 .2819 .2343 .2141 .061 Uiso calc . 1 . H C8 .1867(2) .09543(10) .26342(5) .0392(3) Uani d . 1 . C C9 .1356(2) .01267(10) .28513(6) .0432(4) Uani d . 1 . C C10 .1446(2) .01298(11) .33919(6) .0462(4) Uani d . 1 . C C11 .1977(2) .09704(11) .35694(6) .0449(4) Uani d . 1 . C C12 .2169(2) .12096(15) .41176(6) .0575(5) Uani d . 1 . C H12A .3266 .1566 .4169 .069 Uiso calc . 1 . H H12B .1159 .1592 .4224 .069 Uiso calc . 1 . H C13 .2231(4) .0342(2) .44248(7) .0824(7) Uani d . 1 . C H13A .3429 .0076 .4401 .099 Uiso calc . 1 . H H13B .2022 .0504 .4775 .099 Uiso calc . 1 . H C14 .0903(4) -.0376(2) .42724(8) .0849(7) Uani d . 1 . C H14A -.0300 -.0129 .4324 .102 Uiso calc . 1 . H H14B .1039 -.0917 .4490 .102 Uiso calc . 1 . H C15 .1082(3) -.06890(13) .37268(7) .0645(5) Uani d . 1 . C H15A .2059 -.1136 .3698 .077 Uiso calc . 1 . H H15B -.0021 -.0995 .3621 .077 Uiso calc . 1 . H C16 .0716(3) -.06489(12) .25680(6) .0529(4) 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 .0539(3) .0452(3) .0427(3) .0004(2) -.0001(2) -.0037(2) O1 .0802(9) .0688(8) .0496(7) -.0105(6) .0020(6) -.0103(6) N1 .0397(7) .0514(8) .0378(7) .0053(6) .0035(6) .0009(6) N2 .0741(11) .0665(12) .1079(14) .0025(8) -.0118(9) -.0251(10) C1 .0387(8) .0617(10) .0452(9) .0076(7) .0019(7) .0021(8) C2 .0689(11) .0847(14) .0408(9) .0134(10) -.0062(8) -.0071(9) C3 .0774(12) .098(2) .0431(10) .0220(11) -.0017(9) .0099(11) C4 .0858(13) .0725(12) .0587(11) .0125(10) .0103(10) .0217(10) C5 .0680(11) .0605(10) .0554(10) .0080(9) .0053(8) .0097(8) C6 .0379(8) .0539(9) .0441(9) .0102(6) .0026(6) .0028(7) C7 .0551(10) .0546(11) .0427(9) .0057(7) -.0014(7) -.0031(7) C8 .0386(7) .0422(8) .0366(8) .0072(6) -.0009(6) -.0016(6) C9 .0390(8) .0456(8) .0450(8) .0087(6) .0033(6) -.0051(7) C10 .0436(8) .0517(9) .0433(8) .0056(7) .0027(6) .0043(7) C11 .0435(8) .0497(9) .0415(8) .0103(7) .0033(7) -.0021(7) C12 .0530(10) .0800(12) .0393(9) .0100(8) .0015(7) -.0067(8) C13 .112(2) .093(2) .0421(11) .0017(13) -.0027(11) .0040(9) C14 .107(2) .091(2) .0570(11) -.0047(13) .0058(11) .0221(11) C15 .0725(12) .0625(11) .0585(11) -.0082(9) .0036(9) .0157(8) C16 .0548(9) .0478(9) .0560(9) .0062(8) -.0032(8) -.0087(8) 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 C8 . 1.7265(14) yes S1 C11 . 1.729(2) yes O1 C1 . 1.360(2) yes O1 H1O . .88(2) ? N1 C7 . 1.281(2) yes N1 C8 . 1.386(2) yes N2 C16 . 1.132(2) yes C1 C2 . 1.379(2) ? C1 C6 . 1.394(2) ? C2 C3 . 1.374(3) ? C2 H2 . .930(2) ? C3 C4 . 1.369(3) ? C3 H3 . .930(2) ? C4 C5 . 1.372(3) ? C4 H4 . .930(2) ? C5 C6 . 1.402(3) ? C5 H5 . .930(2) ? C6 C7 . 1.452(2) ? C7 H7 . .930(2) ? C8 C9 . 1.370(2) ? C9 C16 . 1.422(2) ? C9 C10 . 1.435(2) ? C10 C11 . 1.350(2) ? C10 C15 . 1.494(2) ? C11 C12 . 1.500(2) ? C12 C13 . 1.485(3) ? C12 H12A . .970(2) ? C12 H12B . .970(2) ? C13 C14 . 1.480(4) ? C13 H13A . .970(3) ? C13 H13B . .970(2) ? C14 C15 . 1.520(3) ? C14 H14A . .970(3) ? C14 H14B . .970(2) ? C15 H15A . .970(2) ? C15 H15B . .970(2) ?