#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008992.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_2008992 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1733 _journal_page_last 1736 _publ_section_title ; Novel compounds from 1,2-indanedione and 3,5-dimethoxyaniline ; loop_ _publ_author_name 'Bruce Taylor' 'Patrick J. Carroll ' "Madeleine M. Joulli\'e " _chemical_formula_moiety 'C34 H28 N2 O6' _chemical_formula_sum 'C34 H28 N2 O6' _chemical_formula_weight 560.61 _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 12.5262(9) _cell_length_b 12.8058(7) _cell_length_c 10.2263(5) _cell_angle_alpha 100.762(4) _cell_angle_beta 110.156(3) _cell_angle_gamma 110.603(4) _cell_volume 1349.99(16) _cell_formula_units_Z 2 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 1.379 _diffrn_ambient_temperature 200 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy O9 1.0589(2) .3226(2) 1.1187(2) .0561(8) Uani 1.000 O18 .7793(2) .5882(2) 1.5280(2) .0478(6) Uani 1.000 O20 .6640(2) .6258(2) 1.0504(2) .0649(10) Uani 1.000 O30 .5259(2) .3234(2) 1.3658(2) .0465(6) Uani 1.000 O39 .6002(2) -.0514(2) .8024(2) .0498(7) Uani 1.000 O41 .3758(2) .1623(2) .6233(2) .0522(7) Uani 1.000 N11 .9198(2) .4235(2) 1.2037(3) .0447(8) Uani 1.000 N32 .5995(2) .2707(2) 1.1418(2) .0415(8) Uani 1.000 C1 .8614(2) .2503(2) 1.2935(3) .0381(8) Uani 1.000 C2 .9033(2) .1546(2) 1.2896(3) .0431(9) Uani 1.000 C3 .8631(3) .0535(3) 1.3253(3) .0526(12) Uani 1.000 C4 .9101(4) -.0288(3) 1.2964(4) .0637(12) Uani 1.000 C5 .9916(3) -.0117(3) 1.2331(4) .0662(12) Uani 1.000 C6 1.0312(3) .0896(3) 1.1945(4) .0555(12) Uani 1.000 C7 .9871(3) .1716(3) 1.2241(3) .0453(10) Uani 1.000 C8 1.0010(2) .2790(3) 1.1847(3) .0441(9) Uani 1.000 C10 .9201(2) .3244(2) 1.2327(3) .0393(9) Uani 1.000 C12 .8569(2) .4895(2) 1.2355(3) .0403(8) Uani 1.000 C13 .8536(3) .5154(2) 1.3709(3) .0403(8) Uani 1.000 C14 .7827(3) .5734(2) 1.3933(3) .0416(8) Uani 1.000 C15 .7207(3) .6102(3) 1.2857(3) .0480(12) Uani 1.000 C16 .7299(3) .5875(3) 1.1519(3) .0486(12) Uani 1.000 C17 .7973(3) .5281(3) 1.1253(3) .0446(12) Uani 1.000 C19 .6867(4) .6229(4) 1.5453(4) .0578(12) Uani 1.000 C21 .6580(4) .5933(5) .9059(4) .0710(18) Uani 1.000 C22 .7687(2) .2545(2) 1.3469(3) .0377(8) Uani 1.000 C23 .7869(2) .2609(2) 1.5010(3) .0391(8) Uani 1.000 C24 .8804(3) .2540(2) 1.6146(3) .0446(11) Uani 1.000 C25 .8765(3) .2691(3) 1.7526(3) .0505(12) Uani 1.000 C26 .7846(3) .2939(3) 1.7763(3) .0531(12) Uani 1.000 C27 .6927(3) .3054(3) 1.6633(3) .0481(12) Uani 1.000 C28 .6948(2) .2877(2) 1.5275(3) .0403(8) Uani 1.000 C29 .6139(2) .2966(2) 1.3900(3) .0398(8) Uani 1.000 C31 .6634(2) .2701(2) 1.2803(3) .0384(8) Uani 1.000 C33 .5722(2) .2003(2) 1.0005(3) .0385(8) Uani 1.000 C34 .6128(2) .1123(2) .9818(3) .0390(8) Uani 1.000 C35 .5711(2) .0404(2) .8372(3) .0408(8) Uani 1.000 C36 .4920(3) .0534(3) .7140(3) .0432(11) Uani 1.000 C37 .4551(2) .1419(2) .7370(3) .0420(9) Uani 1.000 C38 .4952(3) .2165(3) .8794(3) .0426(10) Uani 1.000 C40 .6912(3) -.0648(3) .9190(4) .0529(12) Uani 1.000 C42 .3408(4) .0928(3) .4746(3) .0572(12) Uani 1.000 H3 .799(3) .036(3) 1.367(4) .071(10) Uiso 1.000 H4 .881(3) -.099(3) 1.316(4) .068(10) Uiso 1.000 H5 1.019(3) -.071(3) 1.211(4) .075(10) Uiso 1.000 H6 1.090(3) .106(3) 1.146(4) .071(10) Uiso 1.000 H11 .962(3) .444(3) 1.153(4) .064(10) Uiso 1.000 H13 .896(3) .490(3) 1.447(3) .053(8) Uiso 1.000 H15 .669(3) .654(3) 1.300(3) .060(9) Uiso 1.000 H17 .801(3) .513(2) 1.032(3) .044(7) Uiso 1.000 H19A .695(3) .624(3) 1.646(4) .079(11) Uiso 1.000 H19B .597(4) .564(3) 1.466(4) .078(11) Uiso 1.000 H19C .706(3) .707(3) 1.539(4) .076(11) Uiso 1.000 H21A .616(4) .498(4) .863(5) .113(16) Uiso 1.000 H21B .749(4) .631(3) .918(4) .083(11) Uiso 1.000 H21C .602(4) .629(3) .846(4) .090(12) Uiso 1.000 H24 .951(3) .240(3) 1.600(3) .054(8) Uiso 1.000 H25 .942(3) .261(3) 1.832(4) .059(9) Uiso 1.000 H26 .783(3) .304(3) 1.873(4) .067(9) Uiso 1.000 H27 .625(3) .325(3) 1.677(3) .065(9) Uiso 1.000 H32 .548(3) .308(3) 1.143(3) .054(9) Uiso 1.000 H34 .661(3) .098(2) 1.067(3) .049(8) Uiso 1.000 H36 .469(3) .003(3) .614(4) .063(9) Uiso 1.000 H38 .463(3) .273(2) .890(3) .040(7) Uiso 1.000 H40A .772(4) .003(3) .961(4) .072(11) Uiso 1.000 H40B .659(3) -.075(3) 1.002(4) .067(10) Uiso 1.000 H40C .697(3) -.137(3) .869(3) .057(8) Uiso 1.000 H42A .418(4) .106(3) .454(4) .077(11) Uiso 1.000 H42B .292(4) .003(4) .461(4) .085(12) Uiso 1.000 H42C .277(4) .118(4) .409(5) .096(13) Uiso 1.000 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 O9 .0539(12) .0811(15) .0480(12) .0371(12) .0306(10) .0248(11) O18 .0525(11) .0579(12) .0416(10) .0308(10) .0253(9) .0154(9) O20 .085(2) .098(2) .0584(13) .0686(15) .0446(12) .0457(13) O30 .0444(11) .0519(11) .0488(11) .0258(9) .0249(9) .0130(9) O39 .0598(12) .0491(11) .0399(11) .0321(10) .0170(9) .0096(9) O41 .0561(12) .0640(13) .0367(10) .0347(11) .0157(9) .0127(10) N11 .0486(14) .0559(15) .0490(14) .0312(12) .0314(12) .0245(12) N32 .0450(13) .0524(14) .0332(12) .0291(11) .0187(10) .0109(10) C1 .0395(14) .0430(14) .0334(13) .0219(12) .0163(11) .0104(11) C2 .0407(14) .050(2) .0362(14) .0253(13) .0125(12) .0094(12) C3 .053(2) .053(2) .051(2) .0278(15) .0196(15) .0159(15) C4 .069(2) .055(2) .070(2) .036(2) .027(2) .020(2) C5 .064(2) .060(2) .075(2) .042(2) .023(2) .012(2) C6 .051(2) .065(2) .054(2) .036(2) .0221(15) .011(2) C7 .0397(14) .053(2) .0421(15) .0267(13) .0157(12) .0081(13) C8 .0381(14) .059(2) .0373(14) .0245(13) .0192(12) .0116(13) C10 .0372(14) .050(2) .0353(13) .0250(12) .0165(11) .0130(12) C12 .0369(14) .0427(15) .0448(15) .0195(12) .0208(12) .0147(12) C13 .0397(14) .0424(15) .0412(15) .0197(12) .0195(12) .0147(12) C14 .0434(15) .0422(15) .0384(14) .0178(12) .0210(12) .0104(12) C15 .055(2) .055(2) .051(2) .0345(15) .0298(14) .0228(15) C16 .054(2) .059(2) .051(2) .035(2) .0283(14) .0284(15) C17 .048(2) .055(2) .043(2) .0280(14) .0262(13) .0214(14) C19 .064(2) .072(2) .054(2) .041(2) .035(2) .019(2) C21 .086(3) .119(4) .063(2) .075(3) .049(2) .058(2) C22 .0399(14) .0418(14) .0338(13) .0200(12) .0187(11) .0110(11) C23 .0400(14) .0396(14) .0351(14) .0157(12) .0174(12) .0108(11) C24 .046(2) .044(2) .0398(15) .0187(13) .0181(13) .0115(12) C25 .055(2) .047(2) .042(2) .0194(14) .0176(14) .0153(14) C26 .064(2) .055(2) .040(2) .023(2) .0270(15) .0162(14) C27 .051(2) .050(2) .043(2) .0208(14) .0244(14) .0130(13) C28 .0410(14) .0420(14) .0362(14) .0158(12) .0202(12) .0101(12) C29 .0389(14) .0379(14) .0416(14) .0150(12) .0221(12) .0082(12) C31 .0384(14) .0408(14) .0365(14) .0178(12) .0192(11) .0102(11) C33 .0365(13) .0430(14) .0364(14) .0164(12) .0197(11) .0112(12) C34 .0406(14) .0413(14) .0340(14) .0188(12) .0168(12) .0103(12) C35 .0429(14) .0409(14) .0410(14) .0208(12) .0205(12) .0122(12) C36 .048(2) .048(2) .0359(14) .0233(13) .0202(13) .0132(13) C37 .0390(14) .051(2) .0342(14) .0203(13) .0151(12) .0139(12) C38 .0427(15) .051(2) .0406(15) .0260(13) .0216(12) .0141(13) C40 .050(2) .054(2) .050(2) .030(2) .0150(15) .010(2) C42 .068(2) .062(2) .036(2) .032(2) .018(2) .0106(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O9 C8 . . 1.219(4) no O18 C14 . . 1.373(4) no O18 C19 . . 1.431(6) no O20 C16 . . 1.373(4) no O20 C21 . . 1.426(4) no O30 C29 . . 1.226(4) no O39 C35 . . 1.370(4) no O39 C40 . . 1.424(4) no O41 C37 . . 1.381(4) no O41 C42 . . 1.434(4) no N11 C10 . . 1.357(4) no N11 C12 . . 1.408(4) no N32 C31 . . 1.369(3) no N32 C33 . . 1.405(3) no N11 H11 . . .87(4) no N32 H32 . . .93(4) no C1 C10 . . 1.368(4) no C1 C2 . . 1.493(4) no C1 C22 . . 1.456(4) no C2 C3 . . 1.381(5) no C2 C7 . . 1.406(5) no C3 C4 . . 1.409(6) no C4 C5 . . 1.364(6) no C5 C6 . . 1.399(5) no C6 C7 . . 1.380(6) no C7 C8 . . 1.473(5) no C8 C10 . . 1.502(4) no C12 C17 . . 1.400(4) no C12 C13 . . 1.381(4) no C13 C14 . . 1.391(5) no C14 C15 . . 1.378(4) no C15 C16 . . 1.398(4) no C16 C17 . . 1.378(6) no C22 C23 . . 1.494(4) no C22 C31 . . 1.364(4) no C23 C24 . . 1.379(4) no C23 C28 . . 1.408(4) no C24 C25 . . 1.408(4) no C25 C26 . . 1.380(6) no C26 C27 . . 1.396(5) no C27 C28 . . 1.376(4) no C28 C29 . . 1.475(4) no C29 C31 . . 1.498(4) no C33 C38 . . 1.386(4) no C33 C34 . . 1.398(4) no C34 C35 . . 1.389(4) no C35 C36 . . 1.390(4) no C36 C37 . . 1.377(5) no C37 C38 . . 1.387(4) no C3 H3 . . 1.01(4) no C4 H4 . . .93(4) no C5 H5 . . .96(4) no C6 H6 . . 1.01(4) no C13 H13 . . .96(3) no C15 H15 . . 1.02(4) no C17 H17 . . .96(3) no C19 H19A . . 1.00(4) no C19 H19B . . 1.02(4) no C19 H19C . . 1.04(4) no C21 H21A . . 1.07(5) no C21 H21B . . 1.02(5) no C21 H21C . . 1.05(4) no C24 H24 . . 1.01(4) no C25 H25 . . .99(4) no C26 H26 . . .98(4) no C27 H27 . . 1.01(4) no C34 H34 . . .97(3) no C36 H36 . . .98(4) no C38 H38 . . .95(3) no C40 H40A . . .95(4) no C40 H40B . . 1.07(4) no C40 H40C . . 1.01(4) no C42 H42A . . 1.02(5) no C42 H42B . . 1.05(5) no C42 H42C . . 1.04(5) no