#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200499.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_2200499 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o612 _journal_page_last o614 _publ_section_title ; trans-5,6a-Dihydro-5-phenylisoindolo[1,2-b]benz[1,3]oxazepin-11-one ; loop_ _publ_author_name 'Viktor Kettmann' 'Jan Lokaj' 'Christoph Kratky' 'Stefan Marchalin' 'Jana Sikoraiova' _chemical_formula_moiety 'C22 H17 N O2' _chemical_formula_sum 'C22 H17 N O2' _chemical_formula_iupac 'C22 H17 N O2' _chemical_formula_weight 327.37 _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 10.799(3) _cell_length_b 12.113(4) _cell_length_c 13.775(4) _cell_angle_alpha 104.47(4) _cell_angle_beta 99.40(3) _cell_angle_gamma 101.26(5) _cell_volume 1667.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_meas 1.300(10) _diffrn_ambient_temperature 293(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 N1A .4125(2) .77049(19) .86013(16) .0476(5) Uani d . 1 . . N C2A .4829(3) .8829(2) .87622(19) .0481(6) Uani d . 1 . . C O2A .59495(18) .92528(19) .92572(15) .0629(5) Uani d . 1 . . O C3A .3947(2) .9398(2) .82209(18) .0443(6) Uani d . 1 . . C C4A .4162(3) 1.0537(2) .8147(2) .0553(7) Uani d . 1 . . C H4A .4968 1.1066 .8426 .066 Uiso calc R 1 . . H C5A .3137(3) 1.0862(3) .7642(2) .0600(8) Uani d . 1 . . C H5A .3254 1.1622 .7585 .072 Uiso calc R 1 . . H C6A .1944(3) 1.0070(3) .7220(2) .0583(7) Uani d . 1 . . C H6A .1268 1.0308 .6887 .070 Uiso calc R 1 . . H C7A .1738(3) .8920(3) .72880(19) .0517(7) Uani d . 1 . . C H7A .0938 .8384 .7002 .062 Uiso calc R 1 . . H C8A .2766(2) .8606(2) .77959(18) .0432(6) Uani d . 1 . . C C9A .2830(2) .7438(2) .79769(18) .0445(6) Uani d . 1 . . C H9A .2772 .6864 .7318 .053 Uiso calc R 1 . . H O10A .18907(16) .69586(15) .84703(12) .0458(4) Uani d . 1 . . O C11A .2075(2) .7634(2) .95392(17) .0404(6) Uani d . 1 . . C H11A .2542 .8444 .9627 .049 Uiso calc R 1 . . H C12A .2895(2) .7115(2) 1.02437(18) .0415(6) Uani d . 1 . . C C13A .2557(3) .7041(2) 1.1161(2) .0526(7) Uani d . 1 . . C H13A .1831 .7286 1.1320 .063 Uiso calc R 1 . . H C14A .3275(3) .6610(3) 1.1846(2) .0610(8) Uani d . 1 . . C H14A .3031 .6566 1.2455 .073 Uiso calc R 1 . . H C15A .4357(3) .6246(3) 1.1614(2) .0598(8) Uani d . 1 . . C H15A .4838 .5942 1.2059 .072 Uiso calc R 1 . . H C16A .4716(3) .6339(2) 1.0719(2) .0540(7) Uani d . 1 . . C H16A .5453 .6105 1.0573 .065 Uiso calc R 1 . . H C17A .4011(2) .6774(2) 1.00205(19) .0449(6) Uani d . 1 . . C C18A .4527(3) .6849(3) .9070(2) .0544(7) Uani d . 1 . . C H18A .5466 .7044 .9256 .065 Uiso calc R 1 . . H H18B .4241 .6080 .8564 .065 Uiso calc R 1 . . H C19A .0750(2) .7646(2) .97555(18) .0445(6) Uani d . 1 . . C C20A .0520(3) .8685(3) 1.0286(2) .0579(7) Uani d . 1 . . C H20A .1174 .9375 1.0484 .070 Uiso calc R 1 . . H C21A -.0667(4) .8718(4) 1.0528(3) .0756(10) Uani d . 1 . . C H21A -.0800 .9424 1.0898 .091 Uiso calc R 1 . . H C22A -.1644(3) .7718(4) 1.0224(3) .0800(11) Uani d . 1 . . C H22A -.2444 .7743 1.0384 .096 Uiso calc R 1 . . H C23A -.1447(3) .6667(4) .9679(3) .0769(10) Uani d . 1 . . C H23A -.2117 .5987 .9468 .092 Uiso calc R 1 . . H C24A -.0247(3) .6626(3) .9447(2) .0590(7) Uani d . 1 . . C H24A -.0112 .5917 .9085 .071 Uiso calc R 1 . . H N1B .2478(2) .33393(19) .29496(15) .0477(5) Uani d . 1 . . N C2B .3650(3) .4150(2) .32510(19) .0471(6) Uani d . 1 . . C O2B .4664(2) .3981(2) .30305(16) .0678(6) Uani d . 1 . . O C3B .3430(2) .5245(2) .38960(18) .0438(6) Uani d . 1 . . C C4B .4287(3) .6319(2) .4387(2) .0557(7) Uani d . 1 . . C H4B .5145 .6453 .4327 .067 Uiso calc R 1 . . H C5B .3835(3) .7192(3) .4974(2) .0655(8) Uani d . 1 . . C H5B .4397 .7924 .5320 .079 Uiso calc R 1 . . H C6B .2552(3) .6985(3) .5047(2) .0646(8) Uani d . 1 . . C H6B .2266 .7584 .5444 .078 Uiso calc R 1 . . H C7B .1681(3) .5902(3) .4544(2) .0580(7) Uani d . 1 . . C H7B .0817 .5771 .4589 .070 Uiso calc R 1 . . H C8B .2149(2) .5027(2) .39726(18) .0446(6) Uani d . 1 . . C C9B .1469(2) .3770(2) .33863(19) .0467(6) Uani d . 1 . . C H9B .0764 .3752 .2832 .056 Uiso calc R 1 . . H O10B .09768(15) .30679(15) .39956(12) .0456(4) Uani d . 1 . . O C11B .1990(2) .2913(2) .47483(17) .0401(6) Uani d . 1 . . C H11B .2733 .3591 .4912 .048 Uiso calc R 1 . . H C12B .2441(2) .1802(2) .43206(18) .0419(6) Uani d . 1 . . C C13B .2789(3) .1161(2) .4984(2) .0504(7) Uani d . 1 . . C H13B .2700 .1398 .5660 .061 Uiso calc R 1 . . H C14B .3266(3) .0176(2) .4663(2) .0598(8) Uani d . 1 . . C H14B .3495 -.0236 .5122 .072 Uiso calc R 1 . . H C15B .3396(3) -.0183(3) .3669(2) .0633(8) Uani d . 1 . . C H15B .3704 -.0846 .3446 .076 Uiso calc R 1 . . H C16B .3068(3) .0444(2) .2996(2) .0564(7) Uani d . 1 . . C H16B .3162 .0196 .2323 .068 Uiso calc R 1 . . H C17B .2598(2) .1444(2) .33045(19) .0466(6) Uani d . 1 . . C C18B .2291(3) .2079(2) .2506(2) .0555(7) Uani d . 1 . . C H18C .2840 .1950 .2018 .067 Uiso calc R 1 . . H H18D .1399 .1742 .2130 .067 Uiso calc R 1 . . H C19B .1475(2) .2957(2) .57105(18) .0414(6) Uani d . 1 . . C C20B .2052(3) .3872(2) .6604(2) .0563(7) Uani d . 1 . . C H20B .2766 .4447 .6610 .068 Uiso calc R 1 . . H C21B .1577(3) .3935(3) .7483(2) .0746(9) Uani d . 1 . . C H21B .1975 .4552 .8075 .090 Uiso calc R 1 . . H C22B .0530(3) .3102(3) .7492(2) .0714(9) Uani d . 1 . . C H22B .0217 .3150 .8087 .086 Uiso calc R 1 . . H C23B -.0065(3) .2182(3) .6606(3) .0666(9) Uani d . 1 . . C H23B -.0779 .1612 .6606 .080 Uiso calc R 1 . . H C24B .0410(3) .2115(3) .5719(2) .0532(7) Uani d . 1 . . C H24B .0009 .1499 .5127 .064 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 N1A .0445(12) .0524(13) .0485(12) .0145(10) .0138(10) .0150(10) C2A .0429(15) .0601(17) .0411(13) .0112(13) .0158(12) .0111(12) O2A .0425(11) .0802(14) .0621(12) .0105(10) .0080(9) .0198(11) C3A .0461(15) .0509(15) .0352(12) .0095(12) .0130(11) .0106(11) C4A .0601(17) .0513(16) .0481(15) .0022(13) .0111(13) .0127(12) C5A .078(2) .0478(16) .0567(17) .0161(15) .0155(15) .0193(13) C6A .0641(19) .0640(19) .0500(15) .0218(16) .0076(14) .0211(14) C7A .0475(15) .0624(18) .0410(14) .0081(13) .0048(12) .0152(12) C8A .0460(14) .0472(14) .0348(12) .0084(12) .0104(11) .0105(10) C9A .0455(14) .0465(14) .0391(12) .0094(11) .0123(11) .0081(11) O10A .0471(10) .0464(10) .0372(9) .0031(8) .0090(8) .0069(7) C11A .0408(13) .0414(13) .0362(12) .0082(11) .0066(10) .0087(10) C12A .0417(14) .0404(13) .0406(13) .0086(11) .0093(11) .0096(10) C13A .0532(16) .0591(17) .0501(15) .0172(13) .0132(13) .0206(13) C14A .070(2) .072(2) .0512(16) .0218(16) .0157(14) .0309(14) C15A .0669(19) .0556(17) .0614(18) .0220(15) .0061(15) .0253(14) C16A .0563(17) .0479(16) .0603(17) .0190(13) .0113(14) .0167(13) C17A .0477(15) .0397(14) .0461(14) .0114(11) .0098(11) .0106(11) C18A .0571(17) .0609(17) .0562(16) .0281(14) .0210(13) .0207(13) C19A .0399(14) .0548(15) .0410(13) .0139(12) .0090(11) .0162(11) C20A .0629(18) .0626(18) .0575(16) .0255(15) .0206(14) .0216(14) C21A .077(2) .100(3) .073(2) .049(2) .0340(19) .034(2) C22A .055(2) .133(4) .063(2) .037(2) .0208(16) .033(2) C23A .0430(17) .112(3) .0627(19) -.0047(18) .0076(15) .024(2) C24A .0476(16) .0690(19) .0534(16) .0043(14) .0114(13) .0132(14) N1B .0524(13) .0511(13) .0410(11) .0141(11) .0129(10) .0134(10) C2B .0505(16) .0584(16) .0413(13) .0185(13) .0162(12) .0228(12) O2B .0618(13) .0812(15) .0732(13) .0277(11) .0345(11) .0248(11) C3B .0424(14) .0529(15) .0415(13) .0150(12) .0087(11) .0214(11) C4B .0496(16) .0535(17) .0624(17) .0097(13) .0040(13) .0220(14) C5B .075(2) .0474(17) .0640(18) .0113(15) -.0013(16) .0120(14) C6B .083(2) .0538(18) .0629(18) .0317(17) .0182(16) .0143(14) C7B .0596(18) .0606(18) .0671(18) .0281(15) .0209(14) .0274(15) C8B .0485(15) .0490(15) .0425(13) .0167(12) .0085(11) .0220(11) C9B .0436(14) .0569(16) .0434(13) .0133(12) .0064(11) .0225(12) O10B .0370(9) .0532(10) .0463(9) .0081(8) .0039(7) .0198(8) C11B .0361(13) .0432(14) .0401(12) .0096(11) .0042(10) .0134(10) C12B .0400(13) .0400(13) .0440(13) .0087(11) .0088(11) .0104(11) C13B .0558(16) .0490(15) .0512(15) .0174(13) .0143(13) .0179(12) C14B .0657(19) .0502(16) .073(2) .0222(14) .0204(15) .0252(14) C15B .0665(19) .0448(16) .080(2) .0183(14) .0232(16) .0129(15) C16B .0616(18) .0466(16) .0553(16) .0097(13) .0190(14) .0034(13) C17B .0457(15) .0428(14) .0457(14) .0061(11) .0099(11) .0067(11) C18B .0703(19) .0522(16) .0420(14) .0154(14) .0141(13) .0088(12) C19B .0418(14) .0432(14) .0443(13) .0166(11) .0101(11) .0169(11) C20B .0594(18) .0548(17) .0510(16) .0103(14) .0175(14) .0085(13) C21B .081(2) .082(2) .0552(18) .0174(19) .0242(17) .0077(16) C22B .077(2) .098(3) .0569(18) .036(2) .0357(17) .0291(18) C23B .0505(17) .086(2) .079(2) .0190(16) .0273(16) .0420(19) C24B .0457(15) .0601(17) .0538(16) .0090(13) .0134(13) .0180(13) 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 N1A C2A . 1.368(4) yes N1A C9A . 1.447(3) yes N1A C18A . 1.449(3) yes C2A O2A . 1.227(3) yes C2A C3A . 1.490(4) yes C3A C8A . 1.373(4) yes C3A C4A . 1.386(4) ? C4A C5A . 1.385(4) ? C4A H4A . .9300 ? C5A C6A . 1.383(4) ? C5A H5A . .9300 ? C6A C7A . 1.397(4) ? C6A H6A . .9300 ? C7A C8A . 1.383(4) ? C7A H7A . .9300 ? C8A C9A . 1.510(4) yes C9A O10A . 1.421(3) yes C9A H9A . .9800 ? O10A C11A . 1.455(3) yes C11A C19A . 1.510(3) yes C11A C12A . 1.537(3) yes C11A H11A . .9800 ? C12A C13A . 1.390(3) ? C12A C17A . 1.403(3) yes C13A C14A . 1.389(4) ? C13A H13A . .9300 ? C14A C15A . 1.384(4) ? C14A H14A . .9300 ? C15A C16A . 1.376(4) ? C15A H15A . .9300 ? C16A C17A . 1.397(4) ? C16A H16A . .9300 ? C17A C18A . 1.520(4) yes C18A H18A . .9700 ? C18A H18B . .9700 ? C19A C20A . 1.379(4) ? C19A C24A . 1.391(4) ? C20A C21A . 1.381(4) ? C20A H20A . .9300 ? C21A C22A . 1.363(5) ? C21A H21A . .9300 ? C22A C23A . 1.382(5) ? C22A H22A . .9300 ? C23A C24A . 1.392(4) ? C23A H23A . .9300 ? C24A H24A . .9300 ? N1B C2B . 1.370(4) yes N1B C9B . 1.449(3) yes N1B C18B . 1.456(3) yes C2B O2B . 1.224(3) yes C2B C3B . 1.486(4) yes C3B C4B . 1.375(4) ? C3B C8B . 1.382(4) yes C4B C5B . 1.383(4) ? C4B H4B . .9300 ? C5B C6B . 1.384(4) ? C5B H5B . .9300 ? C6B C7B . 1.392(4) ? C6B H6B . .9300 ? C7B C8B . 1.386(4) ? C7B H7B . .9300 ? C8B C9B . 1.506(4) yes C9B O10B . 1.427(3) yes C9B H9B . .9800 ? O10B C11B . 1.454(3) yes C11B C19B . 1.512(3) yes C11B C12B . 1.533(3) yes C11B H11B . .9800 ? C12B C13B . 1.391(4) ? C12B C17B . 1.407(3) yes C13B C14B . 1.391(4) ? C13B H13B . .9300 ? C14B C15B . 1.369(4) ? C14B H14B . .9300 ? C15B C16B . 1.381(4) ? C15B H15B . .9300 ? C16B C17B . 1.399(4) ? C16B H16B . .9300 ? C17B C18B . 1.522(4) yes C18B H18C . .9700 ? C18B H18D . .9700 ? C19B C24B . 1.384(4) ? C19B C20B . 1.388(4) ? C20B C21B . 1.381(4) ? C20B H20B . .9300 ? C21B C22B . 1.364(5) ? C21B H21B . .9300 ? C22B C23B . 1.388(5) ? C22B H22B . .9300 ? C23B C24B . 1.390(4) ? C23B H23B . .9300 ? C24B H24B . .9300 ?