#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200795.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_2200795 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o966 _journal_page_last o967 _publ_section_title ; Triclinic form of 2-{5,5-Dimethyl-3-[2-(2,4,6-trimethoxyphenyl)vinyl]cyclohex-2-enylidene}- malononitrile ; loop_ _publ_author_name 'Kolev, Tsonko' 'Glavcheva, Zornitza ' 'Yancheva, Denitsa' 'Sch\"urmann, Markus' 'Kleb, Dirk-Christian' 'Preut, Hans' 'Bleckmann, Paul' _chemical_formula_moiety 'C22 H24 N2 O3' _chemical_formula_sum 'C22 H24 N2 O3' _chemical_formula_iupac 'C22 H24 N2 O3' _chemical_formula_weight 364.43 _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 7.5983(3) _cell_length_b 11.4757(4) _cell_length_c 11.5774(4) _cell_angle_alpha 84.8457(15) _cell_angle_beta 82.2149(16) _cell_angle_gamma 79.0257(17) _cell_volume 979.77(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.235 _diffrn_ambient_temperature 291.0(10) 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 O1 -.74169(19) -.08122(12) -.28665(12) .0609(4) Uani d . 1 . . O O2 -.8013(2) .24708(15) -.55906(14) .0847(6) Uani d . 1 . . O O3 -.3033(2) .16507(13) -.32776(13) .0679(5) Uani d . 1 . . O N1 -.2419(3) -.54406(19) .3472(2) .0922(8) Uani d . 1 . . N N2 -.6795(3) -.49470(17) .13631(18) .0741(6) Uani d . 1 . . N C1 -.3629(3) -.17593(16) -.04722(17) .0428(5) Uani d . 1 . . C C2 -.4176(3) -.27016(16) .01834(17) .0457(6) Uani d . 1 . . C H2 -.5197 -.2954 .0008 .055 Uiso calc R 1 . . H C3 -.3285(3) -.33195(17) .11146(17) .0422(5) Uani d . 1 . . C C4 -.1674(3) -.28993(17) .14223(17) .0477(6) Uani d . 1 . . C H4A -.0859 -.3574 .1734 .057 Uiso calc R 1 . . H H4B -.2063 -.2344 .2030 .057 Uiso calc R 1 . . H C5 -.0651(3) -.22925(17) .03806(18) .0447(5) Uani d . 1 . . C C6 -.2004(3) -.13312(16) -.01925(17) .0484(6) Uani d . 1 . . C H6A -.2400 -.0688 .0326 .058 Uiso calc R 1 . . H H6B -.1398 -.1011 -.0909 .058 Uiso calc R 1 . . H C7 -.3895(3) -.42658(18) .17406(17) .0465(6) Uani d . 1 . . C C8 -.3043(3) -.49138(19) .2702(2) .0583(6) Uani d . 1 . . C C9 -.5491(3) -.46511(19) .15193(19) .0541(6) Uani d . 1 . . C C10 .0280(3) -.32090(18) -.04900(18) .0594(6) Uani d . 1 . . C H10A .1012 -.2837 -.1102 .089 Uiso calc R 1 . . H H10B -.0616 -.3518 -.0820 .089 Uiso calc R 1 . . H H10C .1029 -.3848 -.0095 .089 Uiso calc R 1 . . H C11 .0758(3) -.17123(19) .0819(2) .0636(7) Uani d . 1 . . C H11A .1394 -.1321 .0171 .095 Uiso calc R 1 . . H H11B .1598 -.2311 .1194 .095 Uiso calc R 1 . . H H11C .0170 -.1140 .1368 .095 Uiso calc R 1 . . H C12 -.4641(3) -.11889(17) -.14026(17) .0492(6) Uani d . 1 . . C H12 -.5619 -.1514 -.1541 .059 Uiso calc R 1 . . H C13 -.4290(3) -.02245(17) -.20889(17) .0487(6) Uani d . 1 . . C H13 -.3286 .0065 -.1939 .058 Uiso calc R 1 . . H C14 -.5230(3) .04287(17) -.30199(17) .0440(5) Uani d . 1 . . C C15 -.6795(3) .01705(17) -.34007(17) .0475(6) Uani d . 1 . . C C16 -.7677(3) .08601(19) -.42457(18) .0573(6) Uani d . 1 . . C H16 -.8717 .0670 -.4464 .069 Uiso calc R 1 . . H C17 -.7012(3) .1842(2) -.47721(18) .0593(6) Uani d . 1 . . C C18 -.5456(3) .21331(18) -.44710(18) .0558(6) Uani d . 1 . . C H18 -.5001 .2787 -.4839 .067 Uiso calc R 1 . . H C19 -.4591(3) .14241(18) -.36065(17) .0491(6) Uani d . 1 . . C C20 -.8898(3) -.1165(2) -.3313(2) .0723(7) Uani d . 1 . . C H20A -.9971 -.0580 -.3153 .109 Uiso calc R 1 . . H H20B -.9091 -.1920 -.2943 .109 Uiso calc R 1 . . H H20C -.8623 -.1229 -.4142 .109 Uiso calc R 1 . . H C21 -.7421(4) .3488(2) -.6206(2) .1027(10) Uani d . 1 . . C H21A -.7395 .4066 -.5662 .154 Uiso calc R 1 . . H H21B -.8238 .3826 -.6762 .154 Uiso calc R 1 . . H H21C -.6231 .3254 -.6608 .154 Uiso calc R 1 . . H C22 -.2380(3) .27014(19) -.37544(19) .0646(7) Uani d . 1 . . C H22A -.2101 .2671 -.4586 .097 Uiso calc R 1 . . H H22B -.1311 .2753 -.3420 .097 Uiso calc R 1 . . H H22C -.3290 .3387 -.3578 .097 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 O1 .0653(10) .0610(10) .0601(10) -.0203(8) -.0208(8) .0153(8) O2 .0824(12) .0934(12) .0798(12) -.0254(10) -.0364(10) .0470(10) O3 .0627(10) .0669(11) .0774(11) -.0259(9) -.0218(9) .0279(8) N1 .1013(18) .0922(17) .0789(16) -.0136(14) -.0302(13) .0375(13) N2 .0756(15) .0687(14) .0825(16) -.0277(13) -.0195(12) .0177(11) C1 .0403(13) .0374(12) .0482(14) -.0035(10) -.0057(10) .0032(10) C2 .0407(12) .0441(13) .0525(14) -.0083(11) -.0123(10) .0077(11) C3 .0410(13) .0394(13) .0433(13) -.0029(11) -.0048(10) .0026(10) C4 .0475(13) .0469(13) .0475(14) -.0058(11) -.0103(10) .0048(10) C5 .0420(12) .0426(13) .0491(14) -.0069(11) -.0102(10) .0045(11) C6 .0476(13) .0429(13) .0522(14) -.0061(11) -.0058(11) .0049(10) C7 .0481(14) .0435(13) .0456(14) -.0073(11) -.0057(11) .0067(11) C8 .0640(16) .0529(15) .0553(16) -.0116(13) -.0062(13) .0117(12) C9 .0630(17) .0448(14) .0518(15) -.0117(14) -.0068(13) .0146(11) C10 .0519(14) .0618(15) .0583(15) .0023(12) -.0078(11) .0042(12) C11 .0547(15) .0636(16) .0747(17) -.0155(13) -.0174(12) .0084(12) C12 .0469(13) .0472(14) .0520(15) -.0068(11) -.0105(11) .0083(11) C13 .0453(13) .0494(14) .0481(14) -.0037(11) -.0074(10) .0073(11) C14 .0455(13) .0418(13) .0417(13) -.0029(11) -.0067(11) .0051(10) C15 .0532(14) .0430(14) .0436(14) -.0089(12) -.0031(11) .0075(11) C16 .0582(15) .0619(15) .0521(15) -.0131(13) -.0170(12) .0152(12) C17 .0612(16) .0659(17) .0460(15) -.0013(14) -.0162(12) .0155(12) C18 .0582(15) .0558(15) .0499(14) -.0106(13) -.0066(12) .0158(11) C19 .0477(14) .0503(14) .0458(14) -.0051(12) -.0051(11) .0064(11) C20 .0826(18) .0746(17) .0691(17) -.0334(15) -.0242(14) .0087(13) C21 .109(2) .099(2) .101(2) -.0326(19) -.0406(17) .0647(18) C22 .0667(16) .0614(16) .0664(17) -.0221(13) -.0029(12) .0067(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 O1 C15 . 1.369(2) ? O1 C20 . 1.438(2) ? O2 C17 . 1.364(2) ? O2 C21 . 1.426(2) ? O3 C19 . 1.368(2) ? O3 C22 . 1.428(2) ? N1 C8 . 1.137(2) ? N2 C9 . 1.147(3) ? C1 C2 . 1.363(2) ? C1 C12 . 1.444(3) ? C1 C6 . 1.496(2) ? C2 C3 . 1.415(2) ? C2 H2 . .9300 ? C3 C7 . 1.371(2) ? C3 C4 . 1.494(3) ? C4 C5 . 1.531(3) ? C4 H4A . .9700 ? C4 H4B . .9700 ? C5 C11 . 1.526(2) ? C5 C6 . 1.528(2) ? C5 C10 . 1.529(3) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 C9 . 1.428(3) ? C7 C8 . 1.441(3) ? C10 H10A . .960 ? C10 H10B . .960 ? C10 H10C . .960 ? C11 H11A . .960 ? C11 H11B . .960 ? C11 H11C . .960 ? C12 C13 . 1.351(2) ? C12 H12 . .930 ? C13 C14 . 1.447(2) ? C13 H13 . .930 ? C14 C19 . 1.408(2) ? C14 C15 . 1.413(3) ? C15 C16 . 1.367(2) ? C16 C17 . 1.381(3) ? C16 H16 . .930 ? C17 C18 . 1.383(3) ? C18 C19 . 1.387(3) ? C18 H18 . .930 ? C20 H20A . .960 ? C20 H20B . .960 ? C20 H20C . .960 ? C21 H21A . .960 ? C21 H21B . .960 ? C21 H21C . .960 ? C22 H22A . .960 ? C22 H22B . .960 ? C22 H22C . .960 ?