#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010628.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_2010628 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 231 _journal_page_last 232 _publ_section_title ; N-(4-Cyanophenyl)-\a-(4-methoxyphenyl)nitrone ; loop_ _publ_author_name 'Kang, Jun-Gill' 'Hong, Jung-Pyo' 'Suh, Il-Hwan' _chemical_formula_moiety 'C15 H12 N2 O2' _chemical_formula_sum 'C15 H12 N2 O2' _chemical_formula_iupac 'C15 H12 N2 O2' _chemical_formula_weight 252.27 _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 7.5821(16) _cell_length_b 7.613(2) _cell_length_c 22.270(3) _cell_angle_alpha 99.469(16) _cell_angle_beta 96.999(12) _cell_angle_gamma 94.79(2) _cell_volume 1251.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.339 _diffrn_ambient_temperature 293 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 .7959(3) .9605(3) .27680(10) .0433(5) Uani d . 1 . . N N2 .1462(4) .7417(5) .44413(15) .0917(10) Uani d . 1 . . N N1' .7037(3) .4843(3) .21981(10) .0434(5) Uani d . 1 . . N N2' 1.3438(4) .7014(4) .04902(15) .0909(10) Uani d . 1 . . N O1 1.1627(2) 1.1878(3) .04454(8) .0566(5) Uani d . 1 . . O O2 .9563(2) .9373(3) .29949(9) .0661(6) Uani d . 1 . . O O1' .3274(3) .2712(3) .45091(9) .0643(6) Uani d . 1 . . O O2' .5471(2) .4284(3) .18879(9) .0654(6) Uani d . 1 . . O C1 1.3531(4) 1.1915(5) .04987(15) .0617(8) Uani d . 1 . . C H1A 1.384(4) 1.240(4) .0143(17) .092 Uiso d . 1 . . H H1B 1.395(4) 1.065(5) .0522(15) .092 Uiso d . 1 . . H H1C 1.414(4) 1.282(4) .0882(16) .092 Uiso d . 1 . . H C2 1.0789(3) 1.1401(3) .09096(11) .0421(6) Uani d . 1 . . C C3 1.1630(4) 1.0999(4) .14506(12) .0444(6) Uani d . 1 . . C H3 1.290(4) 1.105(3) .1518(12) .053 Uiso d . 1 . . H C4 1.0646(3) 1.0580(4) .19024(12) .0436(6) Uani d . 1 . . C H4 1.121(3) 1.018(3) .2271(13) .052 Uiso d . 1 . . H C5 .8786(3) 1.0564(3) .18225(11) .0406(6) Uani d . 1 . . C C6 .7974(4) 1.0983(4) .12670(13) .0485(7) Uani d . 1 . . C H6 .670(4) 1.097(3) .1205(12) .058 Uiso d . 1 . . H C7 .8937(4) 1.1374(4) .08193(13) .0485(7) Uani d . 1 . . C H7 .830(3) 1.175(3) .0442(13) .058 Uiso d . 1 . . H C8 .7604(4) 1.0176(4) .22476(13) .0451(7) Uani d . 1 . . C H8 .643(4) 1.037(3) .2172(12) .054 Uiso d . 1 . . H C9 .6541(3) .9175(3) .31210(11) .0404(6) Uani d . 1 . . C C10 .4801(3) .8680(4) .28446(13) .0486(7) Uani d . 1 . . C H10 .449(3) .865(3) .2395(13) .058 Uiso d . 1 . . H C11 .3493(4) .8268(4) .31945(13) .0519(7) Uani d . 1 . . C H11 .227(4) .788(4) .3017(13) .062 Uiso d . 1 . . H C12 .3947(3) .8296(3) .38184(13) .0468(7) Uani d . 1 . . C C13 .5692(4) .8775(4) .40908(14) .0574(8) Uani d . 1 . . C H13 .597(4) .867(4) .4524(14) .069 Uiso d . 1 . . H C14 .6993(4) .9201(4) .37420(13) .0534(7) Uani d . 1 . . C H14 .820(4) .948(4) .3916(13) .064 Uiso d . 1 . . H C15 .2571(4) .7820(4) .41726(14) .0620(8) Uani d . 1 . . C C1' .1378(5) .2319(6) .43870(19) .0759(10) Uani d . 1 . . C H1'A .098(5) .205(5) .4759(19) .114 Uiso d . 1 . . H H1'B .100(5) .129(5) .4023(19) .114 Uiso d . 1 . . H H1'C .088(5) .336(5) .4291(19) .114 Uiso d . 1 . . H C2' .4158(4) .3222(4) .40574(12) .0482(7) Uani d . 1 . . C C3' .3397(4) .3088(4) .34534(13) .0499(7) Uani d . 1 . . C H3' .227(4) .258(4) .3331(13) .060 Uiso d . 1 . . H C4' .4415(3) .3612(4) .30258(13) .0476(7) Uani d . 1 . . C H4' .386(4) .361(3) .2604(13) .057 Uiso d . 1 . . H C5' .6195(3) .4309(3) .31936(11) .0398(6) Uani d . 1 . . C C6' .6921(4) .4450(4) .38139(13) .0508(7) Uani d . 1 . . C H6' .820(4) .493(4) .3937(13) .061 Uiso d . 1 . . H C7' .5928(4) .3908(4) .42374(13) .0547(8) Uani d . 1 . . C H7' .644(4) .396(4) .4641(14) .066 Uiso d . 1 . . H C8' .7382(3) .4901(4) .27943(12) .0437(6) Uani d . 1 . . C H8' .856(3) .550(3) .2976(12) .052 Uiso d . 1 . . H C9' .8423(3) .5360(3) .18473(11) .0402(6) Uani d . 1 . . C C10' 1.0201(3) .5209(3) .20360(12) .0430(6) Uani d . 1 . . C H10' 1.050(3) .467(3) .2398(12) .052 Uiso d . 1 . . H C11' 1.1471(4) .5627(4) .16765(12) .0467(7) Uani d . 1 . . C H11' 1.266(4) .549(4) .1781(13) .056 Uiso d . 1 . . H C12' 1.0962(3) .6208(3) .11273(12) .0461(7) Uani d . 1 . . C C13' .9180(4) .6361(4) .09377(13) .0512(7) Uani d . 1 . . C H13' .889(4) .682(3) .0543(13) .061 Uiso d . 1 . . H C14' .7899(4) .5930(4) .12963(12) .0466(7) Uani d . 1 . . C H14' .665(4) .592(3) .1169(12) .056 Uiso d . 1 . . H C15' 1.2334(4) .6654(4) .07651(14) .0594(8) 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 N1 .0340(12) .0558(14) .0421(12) .0057(9) .0077(10) .0124(10) N2 .0696(19) .128(3) .096(2) .0106(17) .0412(18) .052(2) N1' .0332(12) .0552(14) .0418(13) .0043(9) .0058(10) .0083(10) N2' .074(2) .123(3) .097(2) .0177(17) .0457(19) .054(2) O1 .0475(12) .0852(14) .0403(11) .0015(10) .0128(9) .0182(10) O2 .0322(10) .1174(18) .0549(12) .0120(10) .0048(9) .0324(12) O1' .0608(13) .0868(15) .0474(12) -.0075(11) .0176(10) .0185(10) O2' .0313(10) .1156(18) .0479(12) -.0013(10) .0024(9) .0169(11) C1 .0450(18) .092(3) .0511(18) .0016(16) .0138(14) .0194(18) C2 .0458(15) .0444(15) .0362(14) .0025(11) .0099(12) .0055(11) C3 .0360(14) .0544(17) .0436(15) .0042(12) .0057(12) .0106(12) C4 .0414(15) .0525(16) .0393(15) .0055(12) .0075(12) .0132(12) C5 .0383(14) .0421(15) .0422(15) .0029(11) .0070(12) .0092(11) C6 .0384(15) .0596(18) .0493(16) .0042(13) .0038(13) .0171(13) C7 .0457(16) .0597(18) .0415(15) .0053(13) .0042(13) .0148(13) C8 .0352(14) .0553(17) .0487(16) .0082(12) .0079(12) .0173(13) C9 .0378(14) .0431(15) .0424(15) .0052(11) .0106(12) .0092(11) C10 .0413(15) .0619(18) .0444(16) .0029(12) .0050(13) .0160(14) C11 .0343(15) .067(2) .0563(18) .0029(13) .0081(13) .0177(14) C12 .0428(15) .0513(17) .0518(17) .0070(12) .0170(13) .0158(13) C13 .0526(18) .079(2) .0433(17) .0016(15) .0105(14) .0178(15) C14 .0405(16) .074(2) .0449(17) -.0036(14) .0043(13) .0152(14) C15 .0537(19) .074(2) .067(2) .0091(15) .0228(16) .0270(17) C1' .061(2) .099(3) .075(2) -.0007(19) .0321(19) .024(2) C2' .0536(17) .0506(17) .0435(16) .0030(13) .0154(13) .0126(12) C3' .0370(15) .0622(19) .0493(17) -.0038(13) .0088(13) .0091(14) C4' .0412(15) .0586(18) .0424(15) .0002(12) .0045(13) .0110(13) C5' .0396(14) .0407(14) .0390(14) .0050(11) .0058(11) .0064(11) C6' .0411(15) .0652(19) .0458(16) -.0010(13) .0042(13) .0134(14) C7' .0571(19) .066(2) .0399(16) -.0028(14) .0033(14) .0132(14) C8' .0368(14) .0545(17) .0386(15) -.0002(12) .0048(12) .0073(12) C9' .0397(14) .0424(15) .0379(14) .0034(11) .0072(11) .0047(11) C10' .0400(15) .0512(17) .0389(15) .0047(12) .0058(12) .0103(12) C11' .0359(15) .0552(17) .0502(16) .0052(12) .0086(13) .0107(13) C12' .0458(16) .0480(16) .0468(16) .0038(12) .0141(13) .0102(12) C13' .0540(18) .0588(18) .0463(16) .0099(13) .0132(14) .0190(14) C14' .0405(15) .0565(17) .0452(16) .0094(12) .0049(13) .0148(13) C15' .0553(19) .069(2) .0615(19) .0087(15) .0192(16) .0241(15) 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 O2 . 1.297(3) yes N1 C8 . 1.309(3) yes N1 C9 . 1.454(3) yes N2 C15 . 1.139(3) yes O1 C2 . 1.360(3) yes O1 C1 . 1.432(3) yes N1' O2' . 1.299(3) yes N1' C8' . 1.314(3) yes N1' C9' . 1.450(3) yes N2' C15' . 1.137(4) yes O1' C2' . 1.364(3) yes O1' C1' . 1.427(4) yes C1 H1A . .97(4) no C1 H1B . 1.05(3) no C1 H1C . 1.04(3) no C2 C3 . 1.385(4) no C2 C7 . 1.392(4) no C3 C4 . 1.386(4) no C3 H3 . .96(3) no C4 C5 . 1.398(3) no C4 H4 . .98(3) no C5 C6 . 1.410(4) no C5 C8 . 1.429(3) no C6 C7 . 1.362(4) no C6 H6 . .95(3) no C7 H7 . 1.01(3) no C8 H8 . .91(3) no C9 C10 . 1.380(4) no C9 C14 . 1.380(4) no C10 C11 . 1.380(4) no C10 H10 . 1.00(3) no C11 C12 . 1.386(4) no C11 H11 . .96(3) no C12 C13 . 1.379(4) no C12 C15 . 1.440(4) no C13 C14 . 1.377(4) no C13 H13 . .98(3) no C14 H14 . .94(3) no C1' H1'A . .96(4) no C1' H1'B . 1.03(4) no C1' H1'C . .95(4) no C2' C3' . 1.382(4) no C2' C7' . 1.385(4) no C3' C4' . 1.384(4) no C3' H3' . .90(3) no C4' C5' . 1.391(4) no C4' H4' . .98(3) no C5' C6' . 1.407(4) no C5' C8' . 1.436(3) no C6' C7' . 1.370(4) no C6' H6' . .99(3) no C7' H7' . .93(3) no C8' H8' . .98(3) no C9' C10' . 1.383(3) no C9' C14' . 1.392(4) no C10' C11' . 1.375(3) no C10' H10' . .97(3) no C11' C12' . 1.390(4) no C11' H11' . .92(3) no C12' C13' . 1.386(4) no C12' C15' . 1.443(4) no C13' C14' . 1.383(4) no C13' H13' . 1.01(3) no C14' H14' . .96(3) no _cod_database_code 2010628