data_2200097 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o113 _journal_page_last o115 _publ_section_title ; 4-Cyanophenyl 4-n-dodecanyloxybenzoate ; loop_ _publ_author_name 'Kubo, Kanji' 'Mori, Akira' _chemical_formula_moiety 'C26 H33 N O3' _chemical_formula_sum 'C26 H33 N O3' _chemical_formula_weight 407.53 _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 11.031(5) _cell_length_b 16.639(5) _cell_length_c 6.813(5) _cell_angle_alpha 95.381(5) _cell_angle_beta 94.530(5) _cell_angle_gamma 104.686(5) _cell_volume 1197.4(11) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.130 _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 -.4339(3) .4684(2) 1.2208(4) .1022(11) Uani d . 1 . . N O1 .0859(2) .44265(15) .6033(3) .0937(8) Uani d . 1 . . O O2 -.10191(18) .34921(12) .5171(3) .0693(6) Uani d . 1 . . O O3 .1612(2) .23849(13) -.1957(3) .0838(7) Uani d . 1 . . O C1 -.3756(3) .4506(2) 1.1026(5) .0717(9) Uani d . 1 . . C C2 -.3025(3) .42646(17) .9517(4) .0592(8) Uani d . 1 . . C C3 -.1809(3) .42189(19) 1.0048(4) .0676(9) Uani d . 1 . . C H3 -.1468 .4350 1.1367 .081 Uiso calc R 1 . . H C4 -.1101(3) .39797(19) .8635(4) .0689(9) Uani d . 1 . . C H4 -.0288 .3941 .8992 .083 Uiso calc R 1 . . H C5 -.1612(3) .38009(17) .6704(4) .0573(8) Uani d . 1 . . C C6 -.2812(3) .38472(18) .6149(4) .0656(9) Uani d . 1 . . C H6 -.3148 .3718 .4828 .079 Uiso calc R 1 . . H C7 -.3520(3) .40885(19) .7571(5) .0700(9) Uani d . 1 . . C H7 -.4330 .4131 .7206 .084 Uiso calc R 1 . . H C8 .0215(3) .3854(2) .4936(4) .0645(9) Uani d . 1 . . C C9 .0585(3) .34436(18) .3163(4) .0565(8) Uani d . 1 . . C C10 .1759(3) .37957(18) .2563(4) .0636(9) Uani d . 1 . . C H10 .2296 .4262 .3323 .076 Uiso calc R 1 . . H C11 .2143(3) .34654(18) .0860(4) .0645(9) Uani d . 1 . . C H11 .2924 .3714 .0461 .077 Uiso calc R 1 . . H C12 .1360(3) .27650(19) -.0241(4) .0636(8) Uani d . 1 . . C C13 .0211(3) .23955(19) .0390(5) .0766(10) Uani d . 1 . . C H13 -.0305 .1910 -.0327 .092 Uiso calc R 1 . . H C14 -.0177(3) .27365(19) .2060(4) .0705(9) Uani d . 1 . . C H14 -.0961 .2488 .2450 .085 Uiso calc R 1 . . H C15 .2753(3) .27311(19) -.2774(4) .0716(9) Uani d . 1 . . C H15A .3475 .2752 -.1841 .086 Uiso calc R 1 . . H H15B .2789 .3294 -.3075 .086 Uiso calc R 1 . . H C16 .2759(3) .21705(18) -.4639(4) .0703(9) Uani d . 1 . . C H16A .2057 .2185 -.5576 .084 Uiso calc R 1 . . H H16B .2630 .1600 -.4324 .084 Uiso calc R 1 . . H C17 .3964(3) .24100(19) -.5615(4) .0676(9) Uani d . 1 . . C H17A .4669 .2409 -.4670 .081 Uiso calc R 1 . . H H17B .4082 .2975 -.5964 .081 Uiso calc R 1 . . H C18 .3973(3) .18290(19) -.7463(4) .0752(10) Uani d . 1 . . C H18A .3817 .1262 -.7115 .090 Uiso calc R 1 . . H H18B .3282 .1846 -.8416 .090 Uiso calc R 1 . . H C19 .5166(3) .2023(2) -.8441(4) .0779(10) Uani d . 1 . . C H19A .5862 .2016 -.7483 .093 Uiso calc R 1 . . H H19B .5314 .2585 -.8819 .093 Uiso calc R 1 . . H C20 .5168(3) .1428(2) -1.0253(5) .0823(10) Uani d . 1 . . C H20A .4984 .0864 -.9879 .099 Uiso calc R 1 . . H H20B .4487 .1450 -1.1221 .099 Uiso calc R 1 . . H C21 .6362(3) .1583(2) -1.1232(5) .0848(11) Uani d . 1 . . C H21A .7043 .1554 -1.0272 .102 Uiso calc R 1 . . H H21B .6552 .2147 -1.1601 .102 Uiso calc R 1 . . H C22 .6335(3) .0987(2) -1.3043(5) .0925(12) Uani d . 1 . . C H22A .6062 .0422 -1.2692 .111 Uiso calc R 1 . . H H22B .5698 .1053 -1.4034 .111 Uiso calc R 1 . . H C23 .7510(3) .1062(2) -1.3964(6) .1068(13) Uani d . 1 . . C H23A .8145 .0991 -1.2975 .128 Uiso calc R 1 . . H H23B .7787 .1628 -1.4304 .128 Uiso calc R 1 . . H C24 .7486(4) .0477(2) -1.5768(6) .1111(14) Uani d . 1 . . C H24A .7119 -.0087 -1.5473 .133 Uiso calc R 1 . . H H24B .6923 .0593 -1.6806 .133 Uiso calc R 1 . . H C25 .8672(5) .0489(3) -1.6561(8) .163(2) Uani d . 1 . . C H25A .9225 .0358 -1.5531 .195 Uiso calc R 1 . . H H25B .9050 .1058 -1.6813 .195 Uiso calc R 1 . . H C26 .8663(5) -.0062(3) -1.8358(8) .190(3) Uani d . 1 . . C H26A .9510 .0003 -1.8687 .286 Uiso calc R 1 . . H H26B .8166 .0079 -1.9428 .286 Uiso calc R 1 . . H H26C .8306 -.0632 -1.8143 .286 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 .105(2) .156(3) .073(2) .075(2) .0354(18) .016(2) O1 .0800(16) .1069(18) .0763(16) .0007(14) .0259(13) -.0290(14) O2 .0648(14) .0844(14) .0585(13) .0208(12) .0190(11) -.0064(11) O3 .0859(16) .0890(15) .0721(15) .0163(13) .0343(13) -.0158(12) C1 .081(2) .089(2) .055(2) .0378(19) .0166(19) .0105(18) C2 .062(2) .0674(19) .054(2) .0241(16) .0171(16) .0055(16) C3 .069(2) .094(2) .0455(18) .0304(18) .0130(16) .0042(16) C4 .061(2) .101(2) .053(2) .0361(18) .0075(16) .0086(18) C5 .059(2) .0649(18) .0500(19) .0188(15) .0167(16) -.0012(15) C6 .062(2) .085(2) .0486(18) .0211(17) .0058(16) -.0034(16) C7 .056(2) .090(2) .067(2) .0257(17) .0124(18) .0040(19) C8 .058(2) .078(2) .056(2) .0195(18) .0081(17) -.0023(18) C9 .0598(19) .0607(18) .0532(19) .0226(16) .0143(16) .0025(15) C10 .062(2) .070(2) .058(2) .0163(16) .0135(16) -.0030(16) C11 .063(2) .068(2) .065(2) .0201(17) .0201(17) .0040(17) C12 .069(2) .067(2) .058(2) .0231(17) .0203(17) .0002(17) C13 .072(2) .077(2) .072(2) .0086(18) .0196(19) -.0152(18) C14 .064(2) .077(2) .069(2) .0158(17) .0230(17) -.0043(18) C15 .071(2) .085(2) .061(2) .0245(18) .0209(18) -.0022(17) C16 .076(2) .078(2) .062(2) .0286(18) .0224(17) .0005(17) C17 .074(2) .083(2) .0523(19) .0319(18) .0160(17) .0023(17) C18 .088(2) .086(2) .059(2) .0354(19) .0182(18) -.0014(17) C19 .085(2) .094(2) .060(2) .035(2) .0192(18) -.0025(18) C20 .090(3) .094(2) .069(2) .034(2) .028(2) -.0048(19) C21 .085(2) .104(3) .070(2) .032(2) .0220(19) -.002(2) C22 .099(3) .109(3) .074(2) .035(2) .034(2) -.006(2) C23 .101(3) .120(3) .100(3) .032(2) .029(2) -.013(2) C24 .126(3) .115(3) .098(3) .037(3) .048(3) -.006(2) C25 .170(5) .140(4) .197(6) .047(4) .115(5) .016(4) C26 .239(6) .179(5) .178(5) .070(5) .131(5) .011(4) 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 . 1.133(3) yes O1 C8 . 1.188(3) yes O2 C8 . 1.371(3) yes O2 C5 . 1.400(3) yes O3 C12 . 1.359(3) yes O3 C15 . 1.424(3) ? C1 C2 . 1.444(4) yes C2 C7 . 1.368(4) ? C2 C3 . 1.385(4) ? C3 C4 . 1.379(4) ? C4 C5 . 1.364(4) ? C5 C6 . 1.371(4) ? C6 C7 . 1.384(4) ? C8 C9 . 1.468(4) yes C9 C14 . 1.374(4) ? C9 C10 . 1.390(4) ? C10 C11 . 1.379(4) ? C11 C12 . 1.375(4) ? C12 C13 . 1.382(4) ? C13 C14 . 1.371(4) ? C15 C16 . 1.505(4) ? C16 C17 . 1.513(4) ? C17 C18 . 1.516(4) ? C18 C19 . 1.498(4) ? C19 C20 . 1.508(4) ? C20 C21 . 1.498(4) ? C21 C22 . 1.502(4) ? C22 C23 . 1.467(4) ? C23 C24 . 1.488(4) ? C24 C25 . 1.450(5) ? C25 C26 . 1.458(5) ?