#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200136.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_2200136 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o318 _journal_page_last o320 _publ_section_title ; 4-Cyanophenyl 4-n-decanyloxybenzoate ; loop_ _publ_author_name 'Kubo, Kanji' 'Mori, Akira' _chemical_formula_moiety 'C24 H29 N O3' _chemical_formula_sum 'C24 H29 N O3' _chemical_formula_iupac 'C24 H29 N O3' _chemical_formula_weight 379.48 _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 10.9982(17) _cell_length_b 14.850(2) _cell_length_c 6.7625(6) _cell_angle_alpha 96.864(9) _cell_angle_beta 93.694(9) _cell_angle_gamma 81.945(12) _cell_volume 1084.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.162 _diffrn_ambient_temperature 296(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 1.4310(5) .4653(4) -.7411(8) .0903(18) Uani d . 1 . . N O1 .8982(4) .4366(3) -.1312(6) .0811(14) Uani d . 1 . . O O2 1.0699(3) .3369(2) -.0946(5) .0557(10) Uani d . 1 . . O O3 .7841(3) .2094(2) .5610(5) .0659(11) Uani d . 1 . . O C1 1.3670(5) .4469(4) -.6322(8) .0595(15) Uani d . 1 . . C C2 1.2875(4) .4210(3) -.4936(7) .0452(12) Uani d . 1 . . C C3 1.1648(5) .4156(3) -.5480(8) .0541(14) Uani d . 1 . . C H3 1.1339 .4290 -.6740 .065 Uiso calc R 1 . . H C4 1.0883(4) .3904(3) -.4166(8) .0530(14) Uani d . 1 . . C H4 1.0059 .3868 -.4525 .064 Uiso calc R 1 . . H C5 1.1363(4) .3706(3) -.2308(7) .0449(12) Uani d . 1 . . C C6 1.2577(4) .3759(3) -.1754(8) .0541(14) Uani d . 1 . . C H6 1.2883 .3619 -.0497 .065 Uiso calc R 1 . . H C7 1.3337(5) .4016(3) -.3049(8) .0547(14) Uani d . 1 . . C H7 1.4156 .4061 -.2668 .066 Uiso calc R 1 . . H C8 .9525(5) .3743(3) -.0512(7) .0497(13) Uani d . 1 . . C C9 .9067(4) .3282(3) .1030(7) .0435(12) Uani d . 1 . . C C10 .7958(5) .3650(3) .1836(8) .0538(14) Uani d . 1 . . C H10 .7506 .4158 .1335 .065 Uiso calc R 1 . . H C11 .7508(4) .3277(3) .3376(7) .0516(13) Uani d . 1 . . C H11 .6765 .3535 .3917 .062 Uiso calc R 1 . . H C12 .8174(4) .2519(3) .4094(7) .0494(13) Uani d . 1 . . C C13 .9266(5) .2127(3) .3245(8) .0586(15) Uani d . 1 . . C H13 .9696 .1598 .3690 .070 Uiso calc R 1 . . H C14 .9713(4) .2517(3) .1752(7) .0498(13) Uani d . 1 . . C H14 1.0460 .2262 .1222 .060 Uiso calc R 1 . . H C15 .6759(4) .2465(3) .6631(7) .0540(14) Uani d . 1 . . C H15A .6045 .2484 .5711 .065 Uiso calc R 1 . . H H15B .6826 .3082 .7244 .065 Uiso calc R 1 . . H C16 .6644(5) .1847(3) .8201(8) .0560(14) Uani d . 1 . . C H16A .7352 .1855 .9133 .067 Uiso calc R 1 . . H H16B .6644 .1225 .7571 .067 Uiso calc R 1 . . H C17 .5486(4) .2131(4) .9333(7) .0543(14) Uani d . 1 . . C H17A .4781 .2136 .8395 .065 Uiso calc R 1 . . H H17B .5496 .2750 .9980 .065 Uiso calc R 1 . . H C18 .5339(5) .1506(3) 1.0900(8) .0561(14) Uani d . 1 . . C H18A .5356 .0885 1.0252 .067 Uiso calc R 1 . . H H18B .6038 .1513 1.1849 .067 Uiso calc R 1 . . H C19 .4179(5) .1752(4) 1.2028(8) .0601(15) Uani d . 1 . . C H19A .3479 .1765 1.1078 .072 Uiso calc R 1 . . H H19B .4174 .2364 1.2717 .072 Uiso calc R 1 . . H C20 .4023(5) .1106(4) 1.3533(8) .0620(15) Uani d . 1 . . C H20A .4054 .0492 1.2846 .074 Uiso calc R 1 . . H H20B .4714 .1107 1.4500 .074 Uiso calc R 1 . . H C21 .2865(5) .1322(4) 1.4627(9) .0694(16) Uani d . 1 . . C H21A .2173 .1308 1.3665 .083 Uiso calc R 1 . . H H21B .2825 .1940 1.5294 .083 Uiso calc R 1 . . H C22 .2732(5) .0682(4) 1.6161(9) .0740(18) Uani d . 1 . . C H22A .2759 .0065 1.5488 .089 Uiso calc R 1 . . H H22B .3434 .0687 1.7105 .089 Uiso calc R 1 . . H C23 .1588(6) .0901(5) 1.7294(11) .104(3) Uani d . 1 . . C H23A .1547 .1524 1.7932 .125 Uiso calc R 1 . . H H23B .0886 .0875 1.6355 .125 Uiso calc R 1 . . H C24 .1481(8) .0293(5) 1.8831(13) .128(3) Uani d . 1 . . C H24A .0719 .0480 1.9473 .192 Uiso calc R 1 . . H H24B .2154 .0330 1.9803 .192 Uiso calc R 1 . . H H24C .1503 -.0326 1.8217 .192 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 .083(4) .139(5) .062(4) -.050(3) .012(3) .021(3) O1 .076(3) .094(3) .078(3) .017(2) .025(2) .052(3) O2 .054(2) .065(2) .053(2) -.0008(17) .0133(18) .0301(18) O3 .066(2) .075(3) .064(3) -.0018(19) .019(2) .038(2) C1 .062(4) .076(4) .045(3) -.025(3) .002(3) .009(3) C2 .050(3) .049(3) .040(3) -.012(2) .010(2) .004(2) C3 .057(3) .067(3) .040(3) -.010(3) -.001(3) .016(3) C4 .045(3) .071(4) .047(3) -.014(3) -.001(3) .016(3) C5 .052(3) .048(3) .039(3) -.004(2) .011(2) .016(2) C6 .049(3) .072(4) .045(3) -.008(3) -.002(3) .024(3) C7 .045(3) .066(3) .055(4) -.011(2) .001(3) .012(3) C8 .056(3) .052(3) .043(3) -.007(3) .002(3) .012(3) C9 .048(3) .045(3) .041(3) -.009(2) .003(2) .014(2) C10 .054(3) .057(3) .052(3) -.002(2) .006(3) .019(3) C11 .053(3) .055(3) .048(3) -.003(2) .013(3) .009(3) C12 .052(3) .054(3) .048(3) -.014(2) .008(3) .016(3) C13 .054(3) .058(3) .067(4) .001(3) .012(3) .027(3) C14 .049(3) .056(3) .047(3) -.003(2) .011(2) .017(3) C15 .055(3) .066(3) .047(3) -.016(3) .008(3) .016(3) C16 .065(3) .063(3) .047(3) -.017(3) .008(3) .018(3) C17 .058(3) .070(3) .040(3) -.017(3) -.001(3) .020(3) C18 .058(3) .062(3) .053(3) -.009(2) .012(3) .018(3) C19 .063(3) .069(4) .052(3) -.009(3) .010(3) .018(3) C20 .062(4) .064(4) .064(4) -.007(3) .017(3) .016(3) C21 .066(4) .086(4) .059(4) .001(3) .021(3) .024(3) C22 .080(4) .081(4) .068(4) -.014(3) .026(3) .018(3) C23 .097(5) .131(6) .094(5) .001(4) .040(4) .053(5) C24 .158(8) .113(6) .127(7) -.031(5) .063(6) .025(5) 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 . 1.132(6) yes O1 C8 . 1.195(6) yes O2 C8 . 1.367(6) yes O2 C5 . 1.390(5) yes O3 C12 . 1.360(5) yes O3 C15 . 1.424(5) ? C1 C2 . 1.441(7) yes C2 C3 . 1.386(6) ? C2 C7 . 1.391(7) ? C3 C4 . 1.379(6) ? C3 H3 . .930 ? C4 C5 . 1.379(6) ? C4 H4 . .930 ? C5 C6 . 1.373(6) ? C6 C7 . 1.369(6) ? C6 H6 . .930 ? C7 H7 . .930 ? C8 C9 . 1.465(6) yes C9 C14 . 1.377(6) ? C9 C10 . 1.382(6) ? C10 C11 . 1.385(6) ? C10 H10 . .930 ? C11 C12 . 1.376(6) ? C11 H11 . .930 ? C12 C13 . 1.387(7) ? C13 C14 . 1.371(6) ? C13 H13 . .930 ? C14 H14 . .930 ? C15 C16 . 1.507(6) ? C15 H15A . .970 ? C15 H15B . .970 ? C16 C17 . 1.511(6) ? C16 H16A . .970 ? C16 H16B . .970 ? C17 C18 . 1.520(6) ? C17 H17A . .970 ? C17 H17B . .970 ? C18 C19 . 1.507(6) ? C18 H18A . .970 ? C18 H18B . .970 ? C19 C20 . 1.513(6) ? C19 H19A . .970 ? C19 H19B . .970 ? C20 C21 . 1.490(7) ? C20 H20A . .970 ? C20 H20B . .970 ? C21 C22 . 1.515(7) ? C21 H21A . .970 ? C21 H21B . .970 ? C22 C23 . 1.492(8) ? C22 H22A . .970 ? C22 H22B . .970 ? C23 C24 . 1.475(8) ? C23 H23A . .970 ? C23 H23B . .970 ? C24 H24A . .960 ? C24 H24B . .960 ? C24 H24C . .960 ? _cod_database_code 2200136