#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009024.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_2009024 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1689 _journal_page_last 1690 _publ_section_title ; 4-Ethoxy-N-(6-methylquinolin-2-ylmethylene)aniline ; loop_ _publ_author_name 'Ayg\"un, Muhittin' 'I\,s\?ik, \,Samil' 'Turgut, Zuhal' '\"Ozbey, S\"uheyla' 'Kendi, Engin' _chemical_formula_sum 'C19 H18 N2 O' _chemical_formula_weight 290.35 _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 7.4127(8) _cell_length_b 10.1982(17) _cell_length_c 10.8971(11) _cell_angle_alpha 85.969(11) _cell_angle_beta 74.899(8) _cell_angle_gamma 78.473(12) _cell_volume 779.15(17) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.238 _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 N1 .5617(2) .19430(16) .10009(15) .0494(4) Uani d . 1 . . N N2 1.0285(2) .23764(15) -.05529(14) .0440(4) Uani d . 1 . . N O1 .15643(19) -.15383(14) .42265(13) .0569(4) Uani d . 1 . . O C1 -.0782(5) -.2880(4) .4895(3) .0853(9) Uani d . 1 . . C C2 -.0088(4) -.1856(3) .3958(2) .0643(6) Uani d . 1 . . C C3 .2494(3) -.06744(19) .34022(18) .0464(5) Uani d . 1 . . C C4 .1900(3) -.0024(2) .2387(2) .0547(6) Uani d . 1 . . C C5 .2945(3) .0834(2) .1613(2) .0543(5) Uani d . 1 . . C C6 .4643(3) .10284(19) .18183(18) .0450(5) Uani d . 1 . . C C7 .5232(3) .0374(2) .28462(19) .0482(5) Uani d . 1 . . C C8 .4172(3) -.0459(2) .36380(19) .0488(5) Uani d . 1 . . C C9 .7416(3) .1705(2) .06105(18) .0474(5) Uani d . 1 . . C C10 .8404(2) .26968(19) -.01819(17) .0432(4) Uani d . 1 . . C C11 .7361(3) .3921(2) -.0506(2) .0534(5) Uani d . 1 . . C C12 .8271(3) .4846(2) -.1203(2) .0553(5) Uani d . 1 . . C C13 1.0280(3) .45639(19) -.16249(17) .0458(5) Uani d . 1 . . C C14 1.1355(3) .5467(2) -.2371(2) .0551(5) Uani d . 1 . . C C15 1.3291(3) .5137(2) -.27881(19) .0573(6) Uani d . 1 . . C C16 1.4202(3) .3880(2) -.2441(2) .0604(6) Uani d . 1 . . C C17 1.3233(3) .2986(2) -.1698(2) .0527(5) Uani d . 1 . . C C18 1.1224(2) .33057(18) -.12776(17) .0426(4) Uani d . 1 . . C C19 1.4439(6) .6101(4) -.3588(3) .0835(9) Uani d . 1 . . C H1A .021(4) -.366(3) .484(3) .101(11) Uiso d . 1 . . H H1B -.108(4) -.259(3) .577(3) .112(11) Uiso d . 1 . . H H1C -.183(5) -.315(3) .475(3) .133(12) Uiso d . 1 . . H H2A -.109(4) -.097(3) .398(2) .084(8) Uiso d . 1 . . H H2B .031(3) -.216(3) .305(3) .095(9) Uiso d . 1 . . H H4 .081(3) -.019(2) .220(2) .067(6) Uiso d . 1 . . H H5 .249(3) .131(2) .088(2) .064(6) Uiso d . 1 . . H H7 .635(3) .057(2) .305(2) .071(7) Uiso d . 1 . . H H8 .454(3) -.0922(19) .4375(18) .051(5) Uiso d . 1 . . H H9 .818(3) .083(2) .0807(19) .060(6) Uiso d . 1 . . H H11 .602(4) .402(2) -.017(2) .085(8) Uiso d . 1 . . H H12 .759(3) .572(2) -.1419(19) .062(6) Uiso d . 1 . . H H14 1.066(3) .637(2) -.2612(19) .063(6) Uiso d . 1 . . H H16 1.552(4) .362(2) -.276(2) .083(8) Uiso d . 1 . . H H17 1.386(3) .207(2) -.1437(19) .064(6) Uiso d . 1 . . H H19A 1.531(4) .572(3) -.426(3) .116(11) Uiso d . 1 . . H H19B 1.497(4) .649(3) -.308(3) .112(11) Uiso d . 1 . . H H19C 1.363(6) .688(4) -.392(4) .175(19) 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 N1 .0396(9) .0546(10) .0541(10) -.0119(8) -.0107(7) .0026(8) N2 .0367(8) .0497(10) .0453(9) -.0062(7) -.0104(7) -.0029(7) O1 .0528(8) .0666(9) .0586(9) -.0266(7) -.0182(7) .0103(7) C1 .085(2) .095(2) .086(2) -.051(2) -.0200(17) .0199(18) C2 .0561(14) .0833(18) .0628(15) -.0348(13) -.0159(11) .0034(13) C3 .0435(10) .0489(11) .0473(11) -.0138(9) -.0085(8) -.0014(9) C4 .0419(11) .0736(15) .0557(12) -.0219(11) -.0184(10) .0068(11) C5 .0455(11) .0689(14) .0522(12) -.0160(10) -.0184(9) .0112(11) C6 .0392(10) .0472(11) .0480(11) -.0099(8) -.0093(8) .0005(9) C7 .0402(10) .0532(12) .0565(12) -.0139(9) -.0175(9) -.0008(10) C8 .0494(11) .0532(12) .0495(11) -.0151(9) -.0197(9) .0037(10) C9 .0435(11) .0498(12) .0484(11) -.0079(9) -.0118(9) -.0001(9) C10 .0384(10) .0479(11) .0442(10) -.0083(8) -.0119(8) -.0015(9) C11 .0377(11) .0536(13) .0683(13) -.0071(10) -.0144(10) .0026(11) C12 .0482(12) .0495(13) .0689(14) -.0041(10) -.0218(10) .0059(11) C13 .0479(11) .0496(12) .0448(10) -.0132(9) -.0169(8) -.0020(9) C14 .0665(14) .0503(13) .0540(12) -.0204(11) -.0189(10) .0015(10) C15 .0629(14) .0655(15) .0494(12) -.0319(12) -.0072(10) -.0104(10) C16 .0455(12) .0729(16) .0621(14) -.0203(12) -.0023(10) -.0129(12) C17 .0404(11) .0585(13) .0568(12) -.0086(10) -.0070(9) -.0061(10) C18 .0414(10) .0467(11) .0415(10) -.0110(9) -.0109(8) -.0045(8) C19 .102(2) .087(2) .0672(18) -.059(2) .0006(17) -.0087(16) 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 C9 . 1.268(2) yes N1 C6 . 1.415(2) yes N2 C10 . 1.326(2) yes N2 C18 . 1.371(2) yes O1 C3 . 1.366(2) yes O1 C2 . 1.431(2) yes C1 C2 . 1.479(4) yes C3 C4 . 1.376(3) ? C3 C8 . 1.395(3) ? C4 C5 . 1.380(3) ? C5 C6 . 1.387(3) ? C6 C7 . 1.387(3) ? C7 C8 . 1.376(3) ? C9 C10 . 1.466(3) yes C10 C11 . 1.405(3) ? C11 C12 . 1.345(3) ? C12 C13 . 1.415(3) ? C13 C18 . 1.411(3) ? C13 C14 . 1.412(3) ? C14 C15 . 1.367(3) ? C15 C16 . 1.400(3) ? C15 C19 . 1.509(3) ? C16 C17 . 1.363(3) ? C17 C18 . 1.416(3) ? _cod_database_code 2009024