#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007358.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_2007358 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 852 _journal_page_last 854 _publ_section_title ; 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile at 143 K ; loop_ _publ_author_name 'Bolte, Michael' 'Scholtyssik, Maria' _chemical_formula_sum 'C17 H17 N3 O' _chemical_formula_weight 279.34 _chemical_melting_point 402 _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 8.52870(10) _cell_length_b 9.85540(10) _cell_length_c 18.67190(10) _cell_angle_alpha 104.1950(10) _cell_angle_beta 95.3840(10) _cell_angle_gamma 91.6380(10) _cell_volume 1512.64(2) _cell_formula_units_Z 4 _cell_measurement_temperature 143 _exptl_crystal_density_diffrn 1.227 _diffrn_ambient_temperature 143(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 C1 .4425(3) .7576(2) .75870(13) .0279(6) Uani d . 1 . . C O1 .4530(2) .63306(17) .73015(9) .0385(5) Uani d . 1 . . O C11 .4114(3) .7991(2) .83901(12) .0288(6) Uani d . 1 . . C C12 .4748(3) .7145(3) .88386(13) .0353(6) Uani d . 1 . . C H12 .5348 .6376 .8629 .042 Uiso calc R 1 . . H C13 .4513(3) .7416(3) .95760(14) .0426(7) Uani d . 1 . . C H13 .4969 .6847 .9875 .051 Uiso calc R 1 . . H C14 .3622(3) .8507(3) .98855(14) .0422(7) Uani d . 1 . . C H14 .3447 .8683 1.0394 .051 Uiso calc R 1 . . H C15 .2984(3) .9342(3) .94518(15) .0442(7) Uani d . 1 . . C H15 .2361 1.0092 .9664 .053 Uiso calc R 1 . . H C16 .3240(3) .9101(3) .87117(13) .0368(6) Uani d . 1 . . C H16 .2815 .9699 .8422 .044 Uiso calc R 1 . . H C2 .4734(3) .8659(2) .71310(12) .0269(5) Uani d . 1 . . C C21 .5345(3) .7862(2) .63966(12) .0313(6) Uani d . 1 . . C H21A .6372 .7484 .6519 .038 Uiso calc R 1 . . H H21B .4599 .7054 .6161 .038 Uiso calc R 1 . . H C22 .5564(3) .8725(3) .58215(12) .0331(6) Uani d . 1 . . C H22A .5943 .9693 .6086 .040 Uiso calc R 1 . . H H22B .6382 .8310 .5504 .040 Uiso calc R 1 . . H C23 .4106(3) .8774(3) .53492(13) .0340(6) Uani d . 1 . . C N23 .2956(3) .8766(2) .49833(11) .0467(6) Uani d . 1 . . N C24 .5980(3) .9776(2) .75934(13) .0291(6) Uani d . 1 . . C H24A .6295 1.0400 .7283 .035 Uiso calc R 1 . . H H24B .5502 1.0355 .8021 .035 Uiso calc R 1 . . H C25 .7458(3) .9137(3) .78833(15) .0394(7) Uani d . 1 . . C H25A .7154 .8577 .8227 .047 Uiso calc R 1 . . H H25B .7882 .8493 .7459 .047 Uiso calc R 1 . . H C26 .8694(3) 1.0183(3) .82679(14) .0350(6) Uani d . 1 . . C N26 .9666(3) 1.1002(2) .85688(12) .0483(6) Uani d . 1 . . N C27 .3206(3) .9384(2) .69701(13) .0289(6) Uani d . 1 . . C H27A .2939 1.0008 .7440 .035 Uiso calc R 1 . . H H27B .3401 .9976 .6626 .035 Uiso calc R 1 . . H C28 .1794(3) .8363(2) .66317(14) .0337(6) Uani d . 1 . . C H28A .2040 .7754 .6154 .040 Uiso calc R 1 . . H H28B .1602 .7757 .6969 .040 Uiso calc R 1 . . H C29 .0371(3) .9093(3) .65051(14) .0363(6) Uani d . 1 . . C N29 -.0734(3) .9702(2) .64340(14) .0534(7) Uani d . 1 . . N C1A .0562(3) .4542(2) .23688(13) .0286(6) Uani d . 1 . . C O1A .0399(2) .34464(16) .25592(9) .0394(5) Uani d . 1 . . O C11A .0941(3) .4414(2) .15822(12) .0295(6) Uani d . 1 . . C C12A .0419(3) .3161(3) .10700(14) .0405(7) Uani d . 1 . . C H12A -.0143 .2462 .1230 .049 Uiso calc R 1 . . H C13A .0702(3) .2920(3) .03392(15) .0516(8) Uani d . 1 . . C H13A .0303 .2076 -.0005 .062 Uiso calc R 1 . . H C14A .1559(4) .3896(4) .01067(16) .0546(8) Uani d . 1 . . C H14A .1779 .3719 -.0396 .066 Uiso calc R 1 . . H C15A .2105(3) .5142(3) .06051(16) .0492(8) Uani d . 1 . . C H15A .2706 .5815 .0444 .059 Uiso calc R 1 . . H C16A .1780(3) .5409(3) .13346(14) .0385(6) Uani d . 1 . . C H16A .2131 .6278 .1670 .046 Uiso calc R 1 . . H C2A .0265(3) .5941(2) .29076(12) .0254(5) Uani d . 1 . . C C21A -.0434(3) .5584(2) .35749(12) .0312(6) Uani d . 1 . . C H21C -.1479 .5091 .3398 .037 Uiso calc R 1 . . H H21D .0255 .4922 .3758 .037 Uiso calc R 1 . . H C22A -.0636(3) .6831(3) .42307(13) .0355(6) Uani d . 1 . . C H22C .0408 .7284 .4451 .043 Uiso calc R 1 . . H H22D -.1278 .7532 .4057 .043 Uiso calc R 1 . . H C23A -.1422(3) .6326(3) .47908(15) .0423(7) Uani d . 1 . . C N23A -.2025(3) .5888(3) .52094(13) .0629(8) Uani d . 1 . . N C24A -.0892(3) .6773(2) .25069(12) .0289(6) Uani d . 1 . . C H24C -.1179 .7614 .2873 .035 Uiso calc R 1 . . H H24D -.0350 .7094 .2127 .035 Uiso calc R 1 . . H C25A -.2401(3) .5909(2) .21318(13) .0339(6) Uani d . 1 . . C H25C -.2114 .5064 .1768 .041 Uiso calc R 1 . . H H25D -.2947 .5595 .2512 .041 Uiso calc R 1 . . H C26A -.3484(3) .6691(3) .17500(13) .0331(6) Uani d . 1 . . C N26A -.4330(3) .7284(2) .14388(12) .0465(6) Uani d . 1 . . N C27A .1830(3) .6837(2) .31703(13) .0292(6) Uani d . 1 . . C H27C .2187 .7153 .2745 .035 Uiso calc R 1 . . H H27D .1626 .7683 .3556 .035 Uiso calc R 1 . . H C28A .3153(3) .6073(2) .34853(14) .0334(6) Uani d . 1 . . C H28C .2892 .5905 .3963 .040 Uiso calc R 1 . . H H28D .3255 .5152 .3137 .040 Uiso calc R 1 . . H C29A .4647(3) .6897(3) .36020(14) .0355(6) Uani d . 1 . . C N29A .5786(3) .7565(2) .36622(12) .0459(6) Uani d . 1 . . N 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 C1 .0255(13) .0273(14) .0316(14) .0042(11) .0034(10) .0083(11) O1 .0489(11) .0288(10) .0417(11) .0062(8) .0136(9) .0125(8) C11 .0273(13) .0315(14) .0293(13) -.0015(11) .0047(11) .0104(11) C12 .0326(15) .0429(15) .0358(15) .0066(12) .0041(12) .0194(12) C13 .0356(16) .0610(19) .0365(16) .0006(14) .0013(12) .0234(14) C14 .0433(17) .0554(18) .0272(14) -.0081(14) .0007(12) .0113(13) C15 .0456(17) .0457(17) .0430(17) .0048(14) .0165(13) .0094(14) C16 .0408(16) .0395(15) .0337(15) .0058(13) .0080(12) .0140(12) C2 .0270(13) .0254(13) .0304(13) .0043(10) .0046(10) .0098(11) C21 .0308(14) .0319(14) .0329(14) .0047(11) .0062(11) .0099(11) C22 .0291(14) .0443(15) .0294(14) .0042(12) .0087(11) .0140(12) C23 .0369(16) .0399(15) .0261(14) -.0027(12) .0048(12) .0098(12) N23 .0448(15) .0604(16) .0338(13) -.0051(12) -.0031(11) .0133(12) C24 .0291(14) .0279(13) .0323(13) .0041(11) .0052(11) .0101(11) C25 .0291(14) .0348(15) .0553(17) .0011(12) -.0011(12) .0151(13) C26 .0315(15) .0402(16) .0361(15) .0041(13) .0014(12) .0154(13) N26 .0477(15) .0556(16) .0416(14) -.0069(13) -.0054(11) .0168(12) C27 .0266(13) .0305(13) .0307(13) .0034(11) .0008(11) .0102(11) C28 .0287(14) .0328(14) .0423(15) .0034(11) .0050(11) .0137(12) C29 .0318(16) .0351(15) .0425(16) -.0031(13) -.0006(12) .0129(12) N29 .0376(14) .0461(14) .0743(18) .0052(12) -.0087(13) .0160(13) C1A .0228(13) .0294(14) .0355(14) .0008(11) .0013(10) .0126(11) O1A .0503(12) .0273(10) .0439(11) .0035(8) .0152(9) .0112(8) C11A .0279(14) .0333(14) .0282(13) .0060(11) .0055(11) .0081(11) C12A .0404(16) .0442(16) .0354(16) .0068(13) .0014(12) .0076(13) C13A .0495(19) .063(2) .0353(17) .0162(16) -.0002(14) .0001(15) C14A .0485(19) .088(2) .0318(16) .0284(18) .0099(14) .0178(18) C15A .0443(18) .069(2) .0450(18) .0131(15) .0186(14) .0285(16) C16A .0394(16) .0433(16) .0351(15) .0037(13) .0099(12) .0120(13) C2A .0253(13) .0233(12) .0282(13) .0037(10) .0038(10) .0068(10) C21A .0302(14) .0353(14) .0300(13) .0065(11) .0042(11) .0108(11) C22A .0319(14) .0439(16) .0307(14) .0059(12) .0042(11) .0086(12) C23A .0416(17) .0537(18) .0345(16) .0195(14) .0067(13) .0136(14) N23A .0657(19) .087(2) .0513(16) .0326(15) .0270(14) .0355(15) C24A .0318(14) .0277(13) .0286(13) .0031(11) .0029(11) .0093(11) C25A .0314(14) .0332(14) .0378(15) .0034(11) -.0019(11) .0122(12) C26A .0313(14) .0373(15) .0288(14) .0037(12) .0041(11) .0037(12) N26A .0470(14) .0476(14) .0422(13) .0116(12) -.0076(11) .0097(12) C27A .0286(14) .0298(13) .0297(13) .0028(11) .0024(11) .0085(11) C28A .0315(15) .0305(14) .0375(14) .0002(11) -.0002(11) .0086(11) C29A .0309(16) .0377(15) .0386(15) .0085(13) .0009(12) .0112(12) N29A .0347(14) .0493(15) .0536(15) .0010(12) .0027(11) .0136(12) 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 C1 O1 . 1.222(3) yes C1 C11 . 1.506(3) ? C1 C2 . 1.551(3) ? C11 C16 . 1.386(3) ? C11 C12 . 1.405(3) ? C12 C13 . 1.372(3) ? C13 C14 . 1.375(4) ? C14 C15 . 1.378(3) ? C15 C16 . 1.383(3) ? C2 C24 . 1.543(3) ? C2 C27 . 1.544(3) ? C2 C21 . 1.549(3) ? C21 C22 . 1.545(3) ? C22 C23 . 1.465(3) ? C23 N23 . 1.140(3) yes C24 C25 . 1.537(3) ? C25 C26 . 1.457(4) ? C26 N26 . 1.143(3) yes C27 C28 . 1.529(3) ? C28 C29 . 1.458(3) ? C29 N29 . 1.146(3) yes C1A O1A . 1.225(2) yes C1A C11A . 1.509(3) ? C1A C2A . 1.538(3) ? C11A C16A . 1.390(3) ? C11A C12A . 1.395(3) ? C12A C13A . 1.372(4) ? C13A C14A . 1.368(4) ? C14A C15A . 1.384(4) ? C15A C16A . 1.379(3) ? C2A C21A . 1.541(3) ? C2A C27A . 1.549(3) ? C2A C24A . 1.553(3) ? C21A C22A . 1.534(3) ? C22A C23A . 1.469(4) ? C23A N23A . 1.136(3) yes C24A C25A . 1.532(3) ? C25A C26A . 1.463(3) ? C26A N26A . 1.145(3) yes C27A C28A . 1.526(3) ? C28A C29A . 1.461(4) ? C29A N29A . 1.138(3) yes _cod_database_code 2007358