#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200434.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_2200434 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o852 _journal_page_last o854 _publ_section_title ; 1-Acetyl-7a'-phenyl-spiro[3H-indole-3,2'(2a'H)oxeto[2,3-b]benzofuran]-2(1H)- one ; loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Xue, Jie' 'Xu, Jian-Hua' _chemical_formula_moiety 'C24 H17 N O4' _chemical_formula_sum 'C24 H17 N O4' _chemical_formula_iupac 'C24 H17 N O4' _chemical_formula_weight 383.39 _chemical_melting_point 477 _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 9.2136(2) _cell_length_b 10.2904(3) _cell_length_c 10.9603(3) _cell_angle_alpha 68.1190(10) _cell_angle_beta 80.8300(10) _cell_angle_gamma 75.0830(10) _cell_volume 929.47(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.370 _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 O1 .4871(2) .1249(3) .2689(2) .0686(7) Uani d . 1 . . O O2 .6613(2) .2085(2) .54998(19) .0495(5) Uani d . 1 . . O O3 .38393(19) .38228(18) .64948(16) .0403(5) Uani d . 1 . . O O4 .3178(2) .3650(2) .87177(18) .0472(5) Uani d . 1 . . O N1 .4705(2) .1806(2) .45250(19) .0332(5) Uani d . 1 . . N C1 .5315(3) .2088(3) .5471(2) .0336(6) Uani d . 1 . . C C2 .3150(3) .1753(3) .4911(2) .0328(6) Uani d . 1 . . C C3 .2134(3) .1497(3) .4279(3) .0437(7) Uani d . 1 . . C H3A .2424 .1266 .3520 .052 Uiso calc R 1 . . H C4 .0660(3) .1599(3) .4823(3) .0484(7) Uani d . 1 . . C H4A -.0050 .1429 .4417 .058 Uiso calc R 1 . . H C5 .0217(3) .1945(3) .5946(3) .0509(8) Uani d . 1 . . C H5A -.0782 .2012 .6283 .061 Uiso calc R 1 . . H C6 .1242(3) .2193(3) .6570(3) .0463(7) Uani d . 1 . . C H6A .0946 .2429 .7327 .056 Uiso calc R 1 . . H C7 .2721(3) .2086(3) .6059(2) .0357(6) Uani d . 1 . . C C8 .4033(3) .2369(3) .6491(2) .0347(6) Uani d . 1 . . C C9 .4514(3) .1737(3) .7929(2) .0329(6) Uani d . 1 . . C H9A .5527 .1125 .8058 .039 Uiso calc R 1 . . H C10 .3338(3) .1269(3) .9002(2) .0355(6) Uani d . 1 . . C C11 .2916(3) -.0022(3) .9607(2) .0432(7) Uani d . 1 . . C H11A .3401 -.0808 .9361 .052 Uiso calc R 1 . . H C12 .1750(3) -.0135(4) 1.0594(3) .0560(8) Uani d . 1 . . C H12A .1449 -.1003 1.1009 .067 Uiso calc R 1 . . H C13 .1040(4) .1030(4) 1.0961(3) .0621(9) Uani d . 1 . . C H13A .0266 .0935 1.1625 .075 Uiso calc R 1 . . H C14 .1454(3) .2346(4) 1.0360(3) .0545(8) Uani d . 1 . . C H14A .0969 .3133 1.0604 .065 Uiso calc R 1 . . H C15 .2618(3) .2433(3) .9387(2) .0410(7) Uani d . 1 . . C C16 .4378(3) .3324(3) .7788(2) .0378(7) Uani d . 1 . . C C17 .5684(3) .3908(3) .7850(2) .0375(6) Uani d . 1 . . C C18 .6015(3) .3906(3) .9045(3) .0468(7) Uani d . 1 . . C H18A .5379 .3608 .9795 .056 Uiso calc R 1 . . H C19 .7282(4) .4345(3) .9125(3) .0572(8) Uani d . 1 . . C H19A .7497 .4333 .9930 .069 Uiso calc R 1 . . H C20 .8231(4) .4800(3) .8018(3) .0559(8) Uani d . 1 . . C H20A .9085 .5090 .8077 .067 Uiso calc R 1 . . H C21 .7908(3) .4822(3) .6834(3) .0494(8) Uani d . 1 . . C H21A .8550 .5122 .6089 .059 Uiso calc R 1 . . H C22 .6631(3) .4400(3) .6737(3) .0444(7) Uani d . 1 . . C H22A .6407 .4446 .5922 .053 Uiso calc R 1 . . H C23 .5448(3) .1673(3) .3331(3) .0431(7) Uani d . 1 . . C C24 .6938(3) .2084(4) .2925(3) .0580(9) Uani d . 1 . . C H24C .7254 .2086 .2046 .087 Uiso calc R 1 . . H H24A .7668 .1407 .3519 .087 Uiso calc R 1 . . H H24B .6853 .3025 .2947 .087 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 .0626(14) .113(2) .0514(13) -.0160(13) -.0005(11) -.0565(14) O2 .0356(12) .0732(14) .0490(12) -.0110(9) .0006(9) -.0336(11) O3 .0535(11) .0343(10) .0319(10) -.0038(8) -.0086(8) -.0118(8) O4 .0573(12) .0472(12) .0394(11) -.0095(9) .0094(9) -.0240(9) N1 .0371(12) .0384(12) .0245(11) -.0053(9) -.0015(9) -.0135(9) C1 .0369(15) .0363(15) .0285(13) -.0059(10) -.0028(11) -.0134(11) C2 .0392(15) .0333(14) .0242(13) -.0058(11) -.0053(11) -.0083(11) C3 .0491(17) .0462(17) .0385(15) -.0082(12) -.0071(13) -.0178(13) C4 .0452(17) .0501(18) .0546(18) -.0137(13) -.0153(14) -.0163(14) C5 .0377(16) .064(2) .0481(18) -.0119(13) -.0034(13) -.0149(15) C6 .0390(16) .0587(19) .0390(16) -.0063(13) -.0020(12) -.0175(14) C7 .0370(14) .0372(15) .0306(14) -.0046(11) -.0053(11) -.0103(11) C8 .0402(15) .0367(15) .0281(13) -.0043(11) -.0044(11) -.0142(11) C9 .0404(14) .0377(15) .0226(12) -.0079(11) -.0038(10) -.0125(11) C10 .0431(15) .0432(16) .0201(12) -.0087(11) -.0054(11) -.0102(11) C11 .0546(18) .0438(17) .0309(14) -.0132(13) -.0053(13) -.0099(12) C12 .060(2) .070(2) .0394(16) -.0295(16) .0032(15) -.0131(16) C13 .056(2) .091(3) .0418(17) -.0266(18) .0118(15) -.0244(18) C14 .0515(18) .074(2) .0436(17) -.0108(15) .0088(14) -.0328(16) C15 .0460(16) .0508(18) .0284(14) -.0110(13) -.0023(12) -.0158(13) C16 .0494(16) .0400(16) .0244(13) -.0052(12) -.0022(11) -.0150(11) C17 .0516(16) .0296(14) .0325(14) -.0088(11) -.0025(12) -.0122(11) C18 .066(2) .0441(17) .0354(15) -.0178(14) -.0022(13) -.0157(13) C19 .077(2) .060(2) .0423(17) -.0212(16) -.0138(16) -.0189(15) C20 .065(2) .0475(19) .059(2) -.0215(15) -.0082(16) -.0154(15) C21 .0581(19) .0396(17) .0468(17) -.0162(13) .0037(14) -.0101(13) C22 .0611(19) .0374(16) .0325(14) -.0115(13) -.0025(13) -.0096(12) C23 .0483(17) .0529(18) .0257(14) -.0021(13) -.0022(12) -.0170(13) C24 .056(2) .082(2) .0345(16) -.0188(16) .0116(14) -.0216(16) 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 C23 . 1.199(3) ? O2 C1 . 1.201(3) ? O3 C16 . 1.439(3) yes O3 C8 . 1.462(3) yes O4 C15 . 1.378(3) yes O4 C16 . 1.442(3) yes N1 C1 . 1.403(3) yes N1 C23 . 1.414(3) ? N1 C2 . 1.437(3) yes C1 C8 . 1.541(3) yes C2 C3 . 1.376(4) ? C2 C7 . 1.396(3) yes C3 C4 . 1.388(4) ? C3 H3A . .930 ? C4 C5 . 1.379(4) ? C4 H4A . .930 ? C5 C6 . 1.373(4) ? C5 H5A . .930 ? C6 C7 . 1.382(4) ? C6 H6A . .930 ? C7 C8 . 1.495(3) yes C8 C9 . 1.553(3) yes C9 C10 . 1.493(3) yes C9 C16 . 1.555(3) yes C9 H9A . .980 ? C10 C11 . 1.372(4) ? C10 C15 . 1.391(4) yes C11 C12 . 1.393(4) ? C11 H11A . .930 ? C12 C13 . 1.378(4) ? C12 H12A . .930 ? C13 C14 . 1.390(4) ? C13 H13A . .930 ? C14 C15 . 1.382(4) ? C14 H14A . .930 ? C16 C17 . 1.497(4) yes C17 C18 . 1.390(4) ? C17 C22 . 1.391(4) ? C18 C19 . 1.381(4) ? C18 H18A . .930 ? C19 C20 . 1.380(4) ? C19 H19A . .930 ? C20 C21 . 1.367(4) ? C20 H20A . .930 ? C21 C22 . 1.386(4) ? C21 H21A . .930 ? C22 H22A . .930 ? C23 C24 . 1.492(4) ? C24 H24C . .960 ? C24 H24A . .960 ? C24 H24B . .960 ? _cod_database_code 2200434