#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200273.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_2200273 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o454 _journal_page_last o455 _publ_section_title ; 4,6-Dimethyl-2-(o-tolyliminomethyl)quinoline ; loop_ _publ_author_name 'Mehmet Akkurt' 'Sema \"Ozt\"urk' 'Feray Aydo\~gan' _chemical_formula_moiety 'C19 H18 N2' _chemical_formula_sum 'C19 H18 N2' _chemical_formula_iupac 'C19 H18 N2' _chemical_formula_weight 274.37 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5693(7) _cell_length_b 9.5620(9) _cell_length_c 11.3908(11) _cell_angle_alpha 79.203(2) _cell_angle_beta 76.735(2) _cell_angle_gamma 77.514(2) _cell_volume 775.19(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.180 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0731 _refine_ls_wR_factor_obs .1868 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 N1 .2160(3) .1467(2) .2710(2) .0529(6) Uani d . 1 . N N2 .2614(3) .5139(2) .2097(2) .0544(6) Uani d . 1 . N C1 .2282(4) .2707(3) .2999(2) .0504(7) Uani d . 1 . C C2 .2442(4) .2870(3) .4167(2) .0531(7) Uani d . 1 . C H2B .2493 .3779 .4326 .064 Uiso calc R 1 . H C3 .2524(4) .1713(3) .5074(2) .0504(7) Uani d . 1 . C C4 .2448(3) .0344(3) .4775(2) .0463(6) Uani d . 1 . C C5 .2588(4) -.0961(3) .5607(3) .0566(7) Uani d . 1 . C H5A .2738 -.0940 .6391 .068 Uiso calc R 1 . H C6 .2507(4) -.2254(3) .5284(3) .0604(8) Uani d . 1 . C C7 .2279(4) -.2278(3) .4103(3) .0641(8) Uani d . 1 . C H7A .2215 -.3151 .3882 .077 Uiso calc R 1 . H C8 .2148(4) -.1058(3) .3274(3) .0594(8) Uani d . 1 . C H8A .1982 -.1103 .2499 .071 Uiso calc R 1 . H C9 .2263(4) .0276(3) .3581(2) .0494(7) Uani d . 1 . C C10 .2665(5) .1883(3) .6327(3) .0649(9) Uani d . 1 . C H10A .3793 .1303 .6522 .097 Uiso calc R 1 . H H10B .1635 .1573 .6907 .097 Uiso calc R 1 . H H10C .2657 .2881 .6356 .097 Uiso calc R 1 . H C11 .2706(5) -.3633(3) .6187(4) .0832(11) Uani d . 1 . C H11A .1772 -.4169 .6183 .125 Uiso calc R 1 . H H11B .2569 -.3394 .6989 .125 Uiso calc R 1 . H H11C .3903 -.4209 .5961 .125 Uiso calc R 1 . H C12 .2241(4) .3936(3) .2010(3) .0556(7) Uani d . 1 . C H12A .1930 .3828 .1293 .067 Uiso calc R 1 . H C13 .2501(4) .6284(3) .1108(2) .0514(7) Uani d . 1 . C C14 .0932(5) .6723(3) .0603(3) .0696(9) Uani d . 1 . C H14A -.0047 .6224 .0885 .083 Uiso calc R 1 . H C15 .0804(6) .7884(4) -.0307(3) .0859(11) Uani d . 1 . C H15A -.0250 .8171 -.0642 .103 Uiso calc R 1 . H C16 .2257(6) .8616(4) -.0716(3) .0853(12) Uani d . 1 . C H16A .2185 .9401 -.1334 .102 Uiso calc R 1 . H C17 .3818(5) .8196(3) -.0218(3) .0724(9) Uani d . 1 . C H17A .4786 .8705 -.0504 .087 Uiso calc R 1 . H C18 .3972(4) .7027(3) .0705(2) .0549(7) Uani d . 1 . C C19 .5668(5) .6568(4) .1253(3) .0773(10) Uani d . 1 . C H19A .6451 .7278 .0960 .116 Uiso calc R 1 . H H19B .6322 .5650 .1024 .116 Uiso calc R 1 . H H19C .5317 .6483 .2125 .116 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 N1 .061(2) .0579(14) .0441(12) -.0158(11) -.0143(10) -.0078(11) N2 .061(2) .0510(13) .0520(13) -.0140(11) -.0165(11) .0016(11) C1 .052(2) .049(2) .053(2) -.0121(12) -.0143(13) -.0062(13) C2 .062(2) .0454(15) .057(2) -.0178(13) -.0171(13) -.0053(14) C3 .052(2) .051(2) .052(2) -.0145(12) -.0133(12) -.0064(13) C4 .0426(15) .0440(14) .053(2) -.0101(11) -.0101(12) -.0041(13) C5 .059(2) .050(2) .059(2) -.0092(13) -.0149(14) .0000(14) C6 .056(2) .045(2) .075(2) -.0076(13) -.0081(15) -.0040(15) C7 .065(2) .045(2) .085(2) -.0112(14) -.011(2) -.017(2) C8 .061(2) .057(2) .064(2) -.0143(14) -.0119(14) -.017(2) C9 .046(2) .0477(15) .056(2) -.0100(12) -.0100(12) -.0080(13) C10 .088(2) .057(2) .056(2) -.021(2) -.024(2) -.0058(15) C11 .086(3) .050(2) .105(3) -.010(2) -.017(2) .005(2) C12 .063(2) .058(2) .049(2) -.0120(14) -.0172(13) -.0045(14) C13 .064(2) .0474(15) .0455(15) -.0115(13) -.0170(13) -.0036(13) C14 .074(2) .066(2) .074(2) -.017(2) -.031(2) .002(2) C15 .100(3) .074(2) .087(2) -.007(2) -.050(2) .009(2) C16 .126(3) .062(2) .061(2) -.013(2) -.028(2) .014(2) C17 .094(3) .064(2) .057(2) -.026(2) -.007(2) -.001(2) C18 .067(2) .053(2) .0457(15) -.0158(14) -.0092(13) -.0050(13) C19 .068(2) .093(2) .074(2) -.025(2) -.016(2) -.006(2) 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 N1 C1 . 1.316(3) yes N1 C9 . 1.364(3) yes N2 C12 . 1.267(3) yes N2 C13 . 1.420(3) yes C1 C2 . 1.403(4) ? C1 C12 . 1.468(4) ? C2 C3 . 1.366(3) ? C2 H2B . .93 ? C3 C4 . 1.429(3) ? C3 C10 . 1.496(4) yes C4 C9 . 1.413(4) ? C4 C5 . 1.419(3) ? C5 C6 . 1.371(4) ? C5 H5A . .93 ? C6 C7 . 1.400(4) ? C6 C11 . 1.515(4) yes C7 C8 . 1.357(4) ? C7 H7A . .93 ? C8 C9 . 1.410(4) ? C8 H8A . .93 ? C10 H10A . .96 ? C10 H10B . .96 ? C10 H10C . .96 ? C11 H11A . .96 ? C11 H11B . .96 ? C11 H11C . .96 ? C12 H12A . .93 ? C13 C14 . 1.388(4) ? C13 C18 . 1.393(4) ? C14 C15 . 1.373(4) ? C14 H14A . .93 ? C15 C16 . 1.376(5) ? C15 H15A . .93 ? C16 C17 . 1.377(5) ? C16 H16A . .93 ? C17 C18 . 1.388(4) ? C17 H17A . .93 ? C18 C19 . 1.501(4) yes C19 H19A . .96 ? C19 H19B . .96 ? C19 H19C . .96 ?