#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200216.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_2200216 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o134 _journal_page_last o135 _publ_section_title ; 10-[2-(9-Anthryloxy)ethyl]-9-acridone ; loop_ _publ_author_name 'Senhaji, Fatima-Zahra' 'El-Bali, Brahim' 'Kerbal, Abdelali' 'Zenkouar, Mohammed' 'Tajdine, Janati' 'Bitit, Najib' 'Bolte, Michael' _chemical_formula_moiety 'C29 H21 N O2' _chemical_formula_sum 'C29 H21 N O2' _chemical_formula_weight 415.47 _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 7.9833(6) _cell_length_b 14.6168(8) _cell_length_c 18.744(2) _cell_angle_alpha 107.180(5) _cell_angle_beta 96.514(5) _cell_angle_gamma 99.570(5) _cell_volume 2029.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.360 _diffrn_ambient_temperature 173(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 O1 .27949(17) .27535(10) .18761(8) .0342(4) Uani d . 1 . . O C1 .3113(3) .21240(15) .22828(12) .0319(5) Uani d . 1 . . C C2 .3963(3) .25213(17) .30307(12) .0396(6) Uani d . 1 . . C C3 .4461(3) .3547(2) .34079(14) .0547(7) Uani d . 1 . . C H3 .4302 .3993 .3139 .066 Uiso calc R 1 . . H C4 .5177(3) .3889(2) .41644(16) .0753(9) Uani d . 1 . . C H4 .5502 .4574 .4423 .090 Uiso calc R 1 . . H C5 .5430(4) .3204(3) .45626(16) .0816(11) Uani d . 1 . . C H5 .5891 .3445 .5089 .098 Uiso calc R 1 . . H C6 .5032(3) .2241(3) .42092(17) .0725(9) Uani d . 1 . . C H6 .5264 .1813 .4485 .087 Uiso calc R 1 . . H C7 .4277(3) .1842(2) .34373(13) .0505(7) Uani d . 1 . . C C8 .3772(3) .0839(2) .30709(16) .0539(7) Uani d . 1 . . C H8 .4046 .0402 .3332 .065 Uiso calc R 1 . . H C9 .2886(3) .04634(18) .23394(15) .0467(6) Uani d . 1 . . C C10 .2281(4) -.05682(18) .19613(19) .0592(8) Uani d . 1 . . C H10 .2563 -.1016 .2210 .071 Uiso calc R 1 . . H C11 .1327(4) -.0914(2) .12656(19) .0713(9) Uani d . 1 . . C H11 .0945 -.1601 .1027 .086 Uiso calc R 1 . . H C12 .0890(4) -.02647(19) .08880(16) .0609(7) Uani d . 1 . . C H12 .0179 -.0518 .0402 .073 Uiso calc R 1 . . H C13 .1466(3) .07187(16) .12063(13) .0436(6) Uani d . 1 . . C H13 .1173 .1143 .0936 .052 Uiso calc R 1 . . H C14 .2503(3) .11209(15) .19383(12) .0349(5) Uani d . 1 . . C C15 .4121(3) .29040(15) .14411(12) .0343(5) Uani d . 1 . . C H15A .4285 .2268 .1113 .041 Uiso calc R 1 . . H H15B .5228 .3261 .1780 .041 Uiso calc R 1 . . H C16 .3518(3) .35028(15) .09647(12) .0335(5) Uani d . 1 . . C H16A .2381 .3151 .0651 .040 Uiso calc R 1 . . H H16B .3379 .4139 .1303 .040 Uiso calc R 1 . . H N17 .4748(2) .36787(12) .04693(9) .0308(4) Uani d . 1 . . N C18 .4563(3) .30264(15) -.02586(12) .0319(5) Uani d . 1 . . C C19 .3378(3) .21200(15) -.05010(13) .0393(5) Uani d . 1 . . C H19 .2696 .1943 -.0160 .047 Uiso calc R 1 . . H C20 .3200(3) .14924(16) -.12218(14) .0451(6) Uani d . 1 . . C H20 .2387 .0888 -.1374 .054 Uiso calc R 1 . . H C21 .4183(3) .17188(17) -.17388(13) .0463(6) Uani d . 1 . . C H21 .4045 .1276 -.2238 .056 Uiso calc R 1 . . H C22 .5352(3) .25927(16) -.15132(12) .0405(6) Uani d . 1 . . C H22 .6025 .2755 -.1862 .049 Uiso calc R 1 . . H C23 .5575(3) .32535(15) -.07771(12) .0322(5) Uani d . 1 . . C C24 .6830(3) .41800(15) -.05659(12) .0323(5) Uani d . 1 . . C O24 .76190(18) .44363(11) -.10304(8) .0407(4) Uani d . 1 . . O C25 .7112(3) .47748(14) .02314(12) .0302(5) Uani d . 1 . . C C26 .8428(3) .56241(15) .05064(13) .0360(5) Uani d . 1 . . C H26 .9126 .5800 .0170 .043 Uiso calc R 1 . . H C27 .8725(3) .62018(16) .12477(13) .0396(6) Uani d . 1 . . C H27 .9626 .6770 .1426 .048 Uiso calc R 1 . . H C28 .7690(3) .59479(15) .17389(13) .0394(6) Uani d . 1 . . C H28 .7882 .6353 .2253 .047 Uiso calc R 1 . . H C29 .6397(3) .51233(15) .14923(12) .0350(5) Uani d . 1 . . C H29 .5716 .4960 .1839 .042 Uiso calc R 1 . . H C30 .6069(2) .45158(14) .07310(12) .0294(5) Uani d . 1 . . C O1A -.15790(17) .24023(10) .32763(8) .0367(4) Uani d . 1 . . O C1A -.1203(2) .28802(15) .27553(12) .0300(5) Uani d . 1 . . C C2A -.1767(2) .23783(15) .19863(12) .0319(5) Uani d . 1 . . C C3A -.2762(3) .13987(15) .17098(14) .0406(6) Uani d . 1 . . C H3A -.3021 .1056 .2056 .049 Uiso calc R 1 . . H C4A -.3342(3) .09533(17) .09551(15) .0482(6) Uani d . 1 . . C H4A -.4012 .0304 .0778 .058 Uiso calc R 1 . . H C5A -.2955(3) .14501(17) .04309(14) .0472(6) Uani d . 1 . . C H5A -.3373 .1131 -.0095 .057 Uiso calc R 1 . . H C6A -.1996(3) .23750(16) .06700(12) .0392(5) Uani d . 1 . . C H6A -.1735 .2690 .0307 .047 Uiso calc R 1 . . H C7A -.1373(3) .28827(15) .14520(12) .0318(5) Uani d . 1 . . C C8A -.0415(3) .38433(15) .17134(12) .0315(5) Uani d . 1 . . C H8A -.0122 .4164 .1357 .038 Uiso calc R 1 . . H C9A .0118(3) .43404(14) .24825(12) .0304(5) Uani d . 1 . . C C10A .1097(3) .53256(15) .27671(13) .0381(5) Uani d . 1 . . C H10A .1448 .5651 .2422 .046 Uiso calc R 1 . . H C11A .1530(3) .58013(16) .35221(14) .0454(6) Uani d . 1 . . C H11A .2192 .6453 .3700 .054 Uiso calc R 1 . . H C12A .1006(3) .53398(17) .40491(13) .0465(6) Uani d . 1 . . C H12A .1281 .5693 .4576 .056 Uiso calc R 1 . . H C13A .0118(3) .44002(16) .38108(12) .0379(5) Uani d . 1 . . C H13A -.0213 .4098 .4173 .045 Uiso calc R 1 . . H C14A -.0327(3) .38586(14) .30233(11) .0298(5) Uani d . 1 . . C C15A -.0148(3) .20431(15) .35478(12) .0326(5) Uani d . 1 . . C H15C .0879 .2582 .3770 .039 Uiso calc R 1 . . H H15D .0146 .1532 .3130 .039 Uiso calc R 1 . . H C16A -.0741(3) .16179(15) .41476(12) .0333(5) Uani d . 1 . . C H16C -.1071 .2133 .4549 .040 Uiso calc R 1 . . H H16D -.1771 .1084 .3915 .040 Uiso calc R 1 . . H N17A .0618(2) .12345(12) .44865(9) .0314(4) Uani d . 1 . . N C18A .1734(3) .18252(15) .51470(12) .0338(5) Uani d . 1 . . C C19A .1742(3) .28314(16) .54476(13) .0411(6) Uani d . 1 . . C H19A .0985 .3117 .5193 .049 Uiso calc R 1 . . H C20A .2833(3) .34004(17) .61039(14) .0482(6) Uani d . 1 . . C H20A .2814 .4076 .6300 .058 Uiso calc R 1 . . H C21A .3965(3) .30130(19) .64892(14) .0503(6) Uani d . 1 . . C H21A .4718 .3417 .6943 .060 Uiso calc R 1 . . H C22A .3976(3) .20368(17) .62034(13) .0417(6) Uani d . 1 . . C H22A .4745 .1765 .6465 .050 Uiso calc R 1 . . H C23A .2882(3) .14305(15) .55345(12) .0331(5) Uani d . 1 . . C C24A .2934(3) .03923(16) .52560(12) .0342(5) Uani d . 1 . . C O24A .38123(18) .00069(11) .56277(8) .0427(4) Uani d . 1 . . O C25A .1882(3) -.01602(15) .45165(11) .0310(5) Uani d . 1 . . C C26A .1978(3) -.11372(16) .41668(13) .0386(6) Uani d . 1 . . C H26A .2752 -.1424 .4411 .046 Uiso calc R 1 . . H C27A .0980(3) -.16869(17) .34812(13) .0424(6) Uani d . 1 . . C H27A .1066 -.2346 .3250 .051 Uiso calc R 1 . . H C28A -.0160(3) -.12658(16) .31296(13) .0393(5) Uani d . 1 . . C H28A -.0869 -.1647 .2658 .047 Uiso calc R 1 . . H C29A -.0283(3) -.03147(15) .34483(12) .0341(5) Uani d . 1 . . C H29A -.1060 -.0041 .3193 .041 Uiso calc R 1 . . H C30A .0735(3) .02628(15) .41520(12) .0308(5) Uani d . 1 . . C 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 .0328(8) .0444(9) .0411(9) .0177(7) .0165(7) .0283(7) C1 .0286(11) .0452(13) .0347(13) .0148(10) .0134(10) .0251(11) C2 .0286(12) .0621(16) .0352(14) .0119(11) .0135(10) .0217(12) C3 .0447(15) .0750(19) .0409(16) .0046(13) .0183(12) .0135(14) C4 .0505(17) .104(2) .0471(18) -.0081(16) .0174(15) -.0021(18) C5 .0412(17) .165(4) .0338(17) .001(2) .0089(13) .035(2) C6 .0354(16) .145(3) .0499(19) .0150(18) .0103(14) .052(2) C7 .0243(12) .109(2) .0376(15) .0203(13) .0144(11) .0461(15) C8 .0425(15) .079(2) .073(2) .0280(14) .0297(14) .0580(17) C9 .0387(14) .0642(16) .0619(17) .0234(12) .0301(13) .0424(14) C10 .0641(18) .0497(17) .099(2) .0313(14) .0547(18) .0510(17) C11 .083(2) .0499(17) .090(2) .0125(16) .048(2) .0235(18) C12 .0646(18) .0513(17) .0645(19) .0026(14) .0257(15) .0147(15) C13 .0428(14) .0463(14) .0468(15) .0077(11) .0166(12) .0204(12) C14 .0332(12) .0426(13) .0440(14) .0160(10) .0210(11) .0265(11) C15 .0331(12) .0429(12) .0400(13) .0140(10) .0153(10) .0264(11) C16 .0310(12) .0396(12) .0392(13) .0106(10) .0100(10) .0235(11) N17 .0310(10) .0361(10) .0329(11) .0096(8) .0080(8) .0202(9) C18 .0313(12) .0369(12) .0353(13) .0136(10) .0045(10) .0204(11) C19 .0382(13) .0404(13) .0435(15) .0081(11) .0052(11) .0206(12) C20 .0424(14) .0386(13) .0549(17) .0083(11) -.0006(12) .0194(13) C21 .0475(15) .0478(15) .0411(15) .0148(12) .0024(12) .0096(12) C22 .0398(13) .0514(14) .0382(14) .0189(12) .0070(11) .0210(12) C23 .0309(12) .0403(12) .0349(13) .0165(10) .0064(10) .0208(11) C24 .0265(11) .0417(13) .0403(14) .0159(10) .0074(10) .0252(11) O24 .0379(9) .0537(9) .0437(9) .0147(7) .0165(7) .0291(8) C25 .0300(11) .0339(11) .0366(13) .0153(9) .0068(10) .0211(10) C26 .0297(12) .0395(13) .0481(15) .0119(10) .0089(10) .0248(12) C27 .0294(12) .0355(12) .0561(16) .0078(10) .0026(11) .0192(12) C28 .0404(14) .0383(13) .0407(14) .0162(11) .0028(11) .0116(11) C29 .0359(13) .0410(13) .0366(13) .0153(10) .0090(10) .0200(11) C30 .0265(11) .0335(11) .0362(13) .0132(9) .0031(9) .0203(10) O1A .0302(8) .0499(9) .0468(9) .0142(7) .0133(7) .0347(8) C1A .0261(11) .0389(12) .0381(13) .0136(9) .0115(10) .0258(11) C2A .0252(11) .0359(12) .0415(14) .0127(9) .0077(10) .0186(11) C3A .0313(12) .0378(13) .0562(16) .0100(10) .0030(11) .0202(12) C4A .0369(14) .0377(13) .0650(18) .0108(11) -.0006(13) .0111(13) C5A .0404(14) .0542(16) .0425(15) .0188(12) .0004(11) .0064(13) C6A .0366(13) .0490(14) .0360(14) .0168(11) .0060(11) .0152(12) C7A .0283(11) .0398(12) .0345(13) .0178(10) .0078(10) .0161(10) C8A .0299(11) .0393(12) .0367(13) .0158(10) .0118(10) .0222(11) C9A .0296(11) .0345(12) .0367(13) .0138(9) .0091(10) .0206(10) C10A .0386(13) .0368(12) .0473(15) .0105(10) .0066(11) .0249(12) C11A .0454(14) .0370(13) .0514(16) .0073(11) -.0015(12) .0152(12) C12A .0536(16) .0453(14) .0387(15) .0165(12) .0037(12) .0091(12) C13A .0412(13) .0473(14) .0337(13) .0174(11) .0092(10) .0205(11) C14A .0293(11) .0368(12) .0317(12) .0144(9) .0091(9) .0183(10) C15A .0298(12) .0396(12) .0417(13) .0150(9) .0118(10) .0264(11) C16A .0317(12) .0393(12) .0415(13) .0146(10) .0143(10) .0249(11) N17A .0324(10) .0355(10) .0363(11) .0121(8) .0103(8) .0221(9) C18A .0322(12) .0411(13) .0381(13) .0092(10) .0143(10) .0239(11) C19A .0429(14) .0424(13) .0460(15) .0129(11) .0149(12) .0213(12) C20A .0528(16) .0430(14) .0503(16) .0091(12) .0190(13) .0138(13) C21A .0450(15) .0593(17) .0430(15) .0029(13) .0103(12) .0146(13) C22A .0340(13) .0573(16) .0415(14) .0100(11) .0118(11) .0252(13) C23A .0295(12) .0437(13) .0344(13) .0075(10) .0134(10) .0221(11) C24A .0272(11) .0498(14) .0418(14) .0131(10) .0176(10) .0320(12) O24A .0364(9) .0580(10) .0503(10) .0164(7) .0106(7) .0373(9) C25A .0313(12) .0382(12) .0347(13) .0108(9) .0146(10) .0233(10) C26A .0419(13) .0445(13) .0467(15) .0183(11) .0204(12) .0306(12) C27A .0511(15) .0385(13) .0468(15) .0157(11) .0204(12) .0197(12) C28A .0409(13) .0423(13) .0406(14) .0092(11) .0137(11) .0192(11) C29A .0318(12) .0415(13) .0382(13) .0111(10) .0102(10) .0232(11) C30A .0303(11) .0367(12) .0354(13) .0094(9) .0152(10) .0217(11) 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 C1 . 1.393(2) y O1 C15 . 1.435(2) y C1 C2 . 1.391(3) ? C1 C14 . 1.391(3) ? C2 C3 . 1.420(3) ? C2 C7 . 1.455(3) ? C3 C4 . 1.374(3) ? C3 H3 . .9500 ? C4 C5 . 1.440(4) ? C4 H4 . .9500 ? C5 C6 . 1.332(4) ? C5 H5 . .9500 ? C6 C7 . 1.408(4) ? C6 H6 . .9500 ? C7 C8 . 1.389(4) ? C8 C9 . 1.374(3) ? C8 H8 . .9500 ? C9 C14 . 1.433(3) ? C9 C10 . 1.435(3) ? C10 C11 . 1.339(4) ? C10 H10 . .9500 ? C11 C12 . 1.405(4) ? C11 H11 . .9500 ? C12 C13 . 1.358(3) ? C12 H12 . .9500 ? C13 C14 . 1.420(3) ? C13 H13 . .9500 ? C15 C16 . 1.516(3) ? C15 H15A . .9900 ? C15 H15B . .9900 ? C16 N17 . 1.468(2) y C16 H16A . .9900 ? C16 H16B . .9900 ? N17 C18 . 1.390(3) y N17 C30 . 1.396(2) y C18 C19 . 1.410(3) ? C18 C23 . 1.409(3) ? C19 C20 . 1.367(3) ? C19 H19 . .9500 ? C20 C21 . 1.393(3) ? C20 H20 . .9500 ? C21 C22 . 1.370(3) ? C21 H21 . .9500 ? C22 C23 . 1.403(3) ? C22 H22 . .9500 ? C23 C24 . 1.462(3) ? C24 O24 . 1.238(2) y C24 C25 . 1.460(3) ? C25 C26 . 1.406(3) ? C25 C30 . 1.412(3) ? C26 C27 . 1.366(3) ? C26 H26 . .9500 ? C27 C28 . 1.393(3) ? C27 H27 . .9500 ? C28 C29 . 1.371(3) ? C28 H28 . .9500 ? C29 C30 . 1.408(3) ? C29 H29 . .9500 ? O1A C1A . 1.390(2) y O1A C15A . 1.437(2) y C1A C2A . 1.392(3) ? C1A C14A . 1.397(3) ? C2A C3A . 1.428(3) ? C2A C7A . 1.441(3) ? C3A C4A . 1.359(3) ? C3A H3A . .9500 ? C4A C5A . 1.416(3) ? C4A H4A . .9500 ? C5A C6A . 1.354(3) ? C5A H5A . .9500 ? C6A C7A . 1.420(3) ? C6A H6A . .9500 ? C7A C8A . 1.396(3) ? C8A C9A . 1.388(3) ? C8A H8A . .9500 ? C9A C10A . 1.430(3) ? C9A C14A . 1.439(3) ? C10A C11A . 1.354(3) ? C10A H10A . .9500 ? C11A C12A . 1.414(3) ? C11A H11A . .9500 ? C12A C13A . 1.353(3) ? C12A H12A . .9500 ? C13A C14A . 1.424(3) ? C13A H13A . .9500 ? C15A C16A . 1.520(2) ? C15A H15C . .9900 ? C15A H15D . .9900 ? C16A N17A . 1.466(2) y C16A H16C . .9900 ? C16A H16D . .9900 ? N17A C18A . 1.391(3) y N17A C30A . 1.397(2) y C18A C23A . 1.405(3) ? C18A C19A . 1.410(3) ? C19A C20A . 1.369(3) ? C19A H19A . .9500 ? C20A C21A . 1.386(3) ? C20A H20A . .9500 ? C21A C22A . 1.370(3) ? C21A H21A . .9500 ? C22A C23A . 1.399(3) ? C22A H22A . .9500 ? C23A C24A . 1.461(3) ? C24A O24A . 1.244(2) y C24A C25A . 1.459(3) ? C25A C26A . 1.403(3) ? C25A C30A . 1.409(3) ? C26A C27A . 1.370(3) ? C26A H26A . .9500 ? C27A C28A . 1.390(3) ? C27A H27A . .9500 ? C28A C29A . 1.366(3) ? C28A H28A . .9500 ? C29A C30A . 1.408(3) ? C29A H29A . .9500 ?