#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011192.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_2011192 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 971 _journal_page_last 975 _publ_section_title ; A combinatorial chemistry approach to new materials for nonlinear optics. I. Structures of five Schiff bases ; loop_ _publ_author_name 'Vladimir N. Nesterov' 'Tatiana V. Timofeeva' 'Oleg Ya. Borbulevych' 'Mikhail Yu. Antipin' 'Ronald D. Clark' _chemical_formula_sum 'C17 H17 N3 O2' _chemical_formula_weight 295.34 _chemical_melting_point 195.0(10) _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 6.1650(12) _cell_length_b 7.2730(15) _cell_length_c 17.158(3) _cell_angle_alpha 90.70(3) _cell_angle_beta 100.10(3) _cell_angle_gamma 91.37(3) _cell_volume 757.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.296 _diffrn_ambient_temperature 298(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .4643(4) .7254(3) -.06229(12) .0461(6) Uani d . 1 . N N2 .6366(5) .7422(3) -.37293(14) .0606(7) Uani d . 1 . N N3 -.1100(4) .7689(3) .37508(12) .0522(6) Uani d . 1 . N O1 .5158(4) .6588(4) -.42520(13) .0946(8) Uani d . 1 . O O2 .8034(5) .8222(4) -.38343(13) .1092(10) Uani d . 1 . O C1 .4906(4) .7336(3) -.14213(14) .0396(6) Uani d . 1 . C C2 .3502(5) .6457(4) -.2042(2) .0459(7) Uani d . 1 . C H2 .230(4) .577(3) -.1945(13) .053(8) Uiso d . 1 . H C3 .3962(5) .6488(4) -.2798(2) .0479(7) Uani d . 1 . C H3 .296(4) .584(3) -.3235(14) .054(7) Uiso d . 1 . H C4 .5828(4) .7427(3) -.29287(14) .0429(6) Uani d . 1 . C C5 .7240(5) .8345(4) -.2330(2) .0463(7) Uani d . 1 . C H5 .850(4) .898(3) -.2441(14) .066(9) Uiso d . 1 . H C6 .6765(4) .8284(3) -.1582(2) .0435(7) Uani d . 1 . C H6 .769(3) .894(3) -.1145(13) .034(6) Uiso d . 1 . H C7 .2721(5) .7256(4) -.0446(2) .0444(6) Uani d . 1 . C H7 .132(4) .734(3) -.0862(14) .056(8) Uiso d . 1 . H C8 .2390(5) .7133(4) .0362(2) .0467(7) Uani d . 1 . C H8 .368(4) .691(3) .0730(15) .062(9) Uiso d . 1 . H C9 .0466(5) .7398(4) .0594(2) .0457(7) Uani d . 1 . C H9 -.072(5) .773(4) .0230(15) .066(9) Uiso d . 1 . H C10 .0072(4) .7428(3) .14075(13) .0373(6) Uani d . 1 . C C11 -.1818(4) .8220(3) .1591(2) .0423(7) Uani d . 1 . C H11 -.282(4) .866(3) .1153(13) .043(7) Uiso d . 1 . H C12 -.2200(5) .8351(4) .23552(15) .0423(6) Uani d . 1 . C H12 -.349(4) .893(3) .2450(12) .038(6) Uiso d . 1 . H C13 -.0720(4) .7641(3) .29870(15) .0407(6) Uani d . 1 . C C14 .1183(5) .6836(4) .2800(2) .0428(6) Uani d . 1 . C H14 .229(4) .633(3) .3219(14) .049(7) Uiso d . 1 . H C15 .1558(4) .6747(4) .2037(2) .0438(7) Uani d . 1 . C H15 .288(4) .622(3) .1942(13) .045(7) Uiso d . 1 . H C16 .0616(7) .7185(7) .4404(2) .0754(11) Uani d . 1 . C H16A .012(5) .731(4) .490(2) .105(12) Uiso d . 1 . H H16B .198(7) .791(6) .440(2) .16(2) Uiso d . 1 . H H16C .102(5) .590(5) .4342(18) .098(12) Uiso d . 1 . H C17 -.2927(7) .8689(7) .3950(2) .0786(11) Uani d . 1 . C H17A -.316(6) .848(5) .446(2) .122(14) Uiso d . 1 . H H17B -.433(7) .837(5) .359(2) .144(18) Uiso d . 1 . H H17C -.259(7) 1.005(6) .392(3) .17(2) 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 .0461(14) .0521(14) .0426(13) -.0002(11) .0149(11) .0024(10) N2 .079(2) .066(2) .0423(15) .0064(15) .0242(14) .0021(13) N3 .061(2) .060(2) .0397(13) .0056(12) .0199(12) .0030(11) O1 .107(2) .130(2) .0473(13) -.012(2) .0175(13) -.0180(13) O2 .128(2) .141(2) .073(2) -.046(2) .063(2) -.0086(14) C1 .039(2) .041(2) .0409(15) .0038(12) .0117(12) .0024(12) C2 .046(2) .043(2) .050(2) -.0074(13) .0124(14) -.0010(12) C3 .051(2) .050(2) .042(2) -.0041(14) .0075(14) -.0047(13) C4 .055(2) .042(2) .0351(15) .0067(13) .0157(13) .0042(12) C5 .047(2) .048(2) .047(2) -.0030(14) .0164(14) .0039(13) C6 .041(2) .047(2) .042(2) -.0023(13) .0062(13) -.0050(12) C7 .042(2) .050(2) .041(2) -.0002(13) .0094(13) .0010(12) C8 .048(2) .056(2) .037(2) -.0062(14) .0094(14) .0009(12) C9 .050(2) .049(2) .039(2) -.0003(14) .0100(14) .0022(12) C10 .036(2) .0402(15) .0365(14) -.0058(12) .0091(12) .0002(11) C11 .036(2) .048(2) .042(2) -.0027(13) .0044(13) .0053(12) C12 .038(2) .047(2) .044(2) .0065(13) .0115(13) .0040(12) C13 .044(2) .0368(15) .043(2) -.0057(12) .0125(13) .0003(11) C14 .045(2) .045(2) .039(2) .0027(13) .0070(13) .0065(12) C15 .036(2) .050(2) .047(2) .0062(13) .0132(13) .0039(12) C16 .094(3) .096(3) .039(2) .026(3) .015(2) .010(2) C17 .082(3) .114(4) .049(2) .027(2) .033(2) -.002(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C7 . . 1.274(3) no N1 C1 . . 1.409(3) no N2 O1 . . 1.208(3) no N2 O2 . . 1.211(3) no N2 C4 . . 1.469(3) no N3 C13 . . 1.372(3) no N3 C17 . . 1.443(4) no N3 C16 . . 1.457(4) no C1 C2 . . 1.387(3) no C1 C6 . . 1.394(3) no C2 C3 . . 1.377(4) no C2 H2 . . .93(2) no C3 C4 . . 1.377(3) no C3 H3 . . .99(2) no C4 C5 . . 1.378(3) no C5 C6 . . 1.366(3) no C5 H5 . . .95(2) no C6 H6 . . .97(2) no C7 C8 . . 1.439(4) no C7 H7 . . 1.02(2) no C8 C9 . . 1.333(4) no C8 H8 . . .95(3) no C9 C10 . . 1.459(3) no C9 H9 . . .91(3) no C10 C15 . . 1.392(3) no C10 C11 . . 1.394(3) no C11 C12 . . 1.375(3) no C11 H11 . . .95(2) no C12 C13 . . 1.401(3) no C12 H12 . . .95(2) no C13 C14 . . 1.408(3) no C14 C15 . . 1.370(4) no C14 H14 . . .98(2) no C15 H15 . . .95(2) no C16 H16A . . .96(3) no C16 H16B . . .98(4) no C16 H16C . . .98(4) no C17 H17A . . .92(4) no C17 H17B . . .99(4) no C17 H17C . . 1.01(4) no _cod_database_code 2011192