#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009078.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_2009078 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1674 _journal_page_last 1675 _publ_section_title ; 1-Acetyl-2a',3',8',8a'-tetrahydro-3',8'-(diphenylmethylenemethano)spiro [indoline-3,2'-2'H-oxeto[3,2-b]naphthalen]-2-one ; loop_ _publ_author_name 'S.Shanmuga Sundara Raj' 'Hoong-Kun Fun' 'Jie, Xue' 'Jia-Hai, Ye' 'Hu, Cai' 'Jian-Hua, Xu' _chemical_formula_sum 'C34 H25 N O3' _chemical_formula_weight 495.55 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.0605(2) _cell_length_b 17.87250(10) _cell_length_c 31.4066(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5085.79(15) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.294 _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 N1 .0839(2) .34936(11) -.00148(7) .0563(5) Uani d . 1 . . N O1 .3356(2) .32337(13) .00267(6) .0861(6) Uani d . 1 . . O O2 -.0775(3) .31965(13) -.05401(8) .0973(7) Uani d . 1 . . O O3 .34039(18) .46135(9) .05025(5) .0591(5) Uani d . 1 . . O C1 .3519(2) .61833(13) .14388(8) .0518(6) Uani d . 1 . . C C2 .4013(3) .66324(16) .17661(10) .0740(8) Uani d . 1 . . C H2A .3817 .6501 .2047 .089 Uiso calc R 1 . . H C3 .4804(3) .72802(18) .16772(11) .0896(10) Uani d . 1 . . C H3A .5136 .7578 .1900 .107 Uiso calc R 1 . . H C4 .5096(3) .74832(16) .12699(12) .0810(9) Uani d . 1 . . C H4A .5629 .7917 .1214 .097 Uiso calc R 1 . . H C5 .4607(3) .70492(17) .09421(11) .0758(8) Uani d . 1 . . C H5A .4802 .7188 .0662 .091 Uiso calc R 1 . . H C6 .3820(3) .64034(15) .10259(9) .0655(7) Uani d . 1 . . C H6A .3488 .6111 .0800 .079 Uiso calc R 1 . . H C7 .2680(3) .54742(13) .15247(7) .0507(6) Uani d . 1 . . C C8 .1244(3) .55382(14) .17523(8) .0523(6) Uani d . 1 . . C C9 .0266(3) .61068(15) .16442(9) .0639(7) Uani d . 1 . . C H9A .0547 .6468 .1447 .077 Uiso calc R 1 . . H C10 -.1129(3) .61398(17) .18289(10) .0757(8) Uani d . 1 . . C H10A -.1785 .6514 .1748 .091 Uiso calc R 1 . . H C11 -.1540(4) .56232(19) .21291(11) .0822(9) Uani d . 1 . . C H11A -.2475 .5644 .2250 .099 Uiso calc R 1 . . H C12 -.0562(4) .50736(18) .22506(9) .0774(9) Uani d . 1 . . C H12A -.0828 .4732 .2460 .093 Uiso calc R 1 . . H C13 .0815(3) .50266(15) .20621(8) .0620(7) Uani d . 1 . . C H13A .1461 .4649 .2144 .074 Uiso calc R 1 . . H C14 .3208(2) .48263(13) .13793(8) .0503(6) Uani d . 1 . . C C15 .4735(3) .46573(14) .11958(8) .0544(6) Uani d . 1 . . C H15A .5389 .5086 .1150 .065 Uiso calc R 1 . . H C16 .5220(3) .40904(14) .15252(8) .0584(7) Uani d . 1 . . C C17 .6575(3) .39325(17) .16972(9) .0722(8) Uani d . 1 . . C H17A .7415 .4190 .1610 .087 Uiso calc R 1 . . H C18 .6657(4) .3379(2) .20043(11) .0900(10) Uani d . 1 . . C H18A .7564 .3269 .2128 .108 Uiso calc R 1 . . H C19 .5423(5) .29864(19) .21303(10) .0881(10) Uani d . 1 . . C H19A .5510 .2620 .2339 .106 Uiso calc R 1 . . H C20 .4041(4) .31314(15) .19489(9) .0720(8) Uani d . 1 . . C H20A .3213 .2856 .2026 .086 Uiso calc R 1 . . H C21 .3951(3) .36949(14) .16523(8) .0567(6) Uani d . 1 . . C C22 .2668(3) .40121(13) .13950(7) .0523(6) Uani d . 1 . . C H22A .1673 .3927 .1507 .063 Uiso calc R 1 . . H C23 .2992(2) .37165(13) .09380(8) .0516(6) Uani d . 1 . . C H23A .3151 .3175 .0919 .062 Uiso calc R 1 . . H C24 .4327(3) .41975(14) .08037(8) .0553(6) Uani d . 1 . . C H24A .5145 .3919 .0675 .066 Uiso calc R 1 . . H C25 .2220(3) .40671(14) .05460(8) .0539(6) Uani d . 1 . . C C26 .0672(3) .43458(13) .05375(8) .0519(6) Uani d . 1 . . C C27 -.0012(3) .48790(15) .07849(9) .0634(7) Uani d . 1 . . C H27A .0506 .5118 .1001 .076 Uiso calc R 1 . . H C28 -.1480(3) .50575(16) .07094(9) .0667(7) Uani d . 1 . . C H28A -.1952 .5411 .0879 .080 Uiso calc R 1 . . H C29 -.2232(3) .47140(16) .03859(9) .0664(7) Uani d . 1 . . C H29A -.3209 .4846 .0335 .080 Uiso calc R 1 . . H C30 -.1572(3) .41730(16) .01324(9) .0630(7) Uani d . 1 . . C H30A -.2097 .3934 -.0083 .076 Uiso calc R 1 . . H C31 -.0105(3) .39996(13) .02106(8) .0530(6) Uani d . 1 . . C C32 .2266(3) .35374(15) .01585(8) .0594(7) Uani d . 1 . . C C33 .0438(3) .31148(15) -.03937(9) .0676(7) Uani d . 1 . . C C34 .1552(4) .26200(19) -.05966(11) .0962(11) Uani d . 1 . . C H34A .2446 .2629 -.0433 .144 Uiso calc R 1 . . H H34B .1751 .2794 -.0880 .144 Uiso calc R 1 . . H H34C .1178 .2118 -.0608 .144 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 N1 .0575(13) .0567(12) .0546(12) -.0045(10) -.0051(10) .0044(10) O1 .0667(13) .1174(17) .0741(13) .0193(12) -.0038(11) -.0266(12) O2 .0919(16) .1000(17) .0999(17) .0057(13) -.0361(14) -.0229(13) O3 .0515(10) .0650(11) .0609(10) -.0049(8) .0012(8) .0098(9) C1 .0435(13) .0488(13) .0631(16) -.0029(11) .0010(12) -.0021(12) C2 .0769(19) .0740(18) .0711(19) -.0244(16) .0156(15) -.0158(15) C3 .092(2) .086(2) .091(2) -.0360(19) .0257(19) -.0325(19) C4 .0676(19) .0567(17) .119(3) -.0141(15) .0234(19) -.0050(18) C5 .0735(19) .0695(18) .084(2) -.0087(16) .0031(17) .0189(17) C6 .0645(17) .0674(17) .0645(17) -.0117(14) -.0097(14) .0085(14) C7 .0453(13) .0528(14) .0540(14) -.0040(11) -.0007(11) .0023(12) C8 .0512(14) .0548(14) .0507(14) -.0088(12) .0010(11) -.0098(12) C9 .0594(16) .0604(16) .0718(18) -.0019(13) .0125(14) -.0077(14) C10 .0599(18) .076(2) .091(2) .0030(15) .0097(16) -.0202(18) C11 .0649(19) .096(2) .085(2) -.0143(19) .0237(17) -.019(2) C12 .081(2) .088(2) .0633(18) -.0227(18) .0178(16) -.0026(16) C13 .0644(17) .0690(17) .0525(15) -.0120(14) .0018(13) -.0051(13) C14 .0432(13) .0519(14) .0557(14) -.0041(11) -.0010(11) .0013(12) C15 .0431(13) .0530(14) .0672(16) -.0029(11) .0010(12) -.0010(12) C16 .0557(15) .0590(15) .0606(16) .0052(13) -.0067(13) -.0128(13) C17 .0626(17) .082(2) .0724(19) .0149(15) -.0140(15) -.0168(16) C18 .085(2) .106(3) .079(2) .036(2) -.0210(19) -.012(2) C19 .121(3) .083(2) .0602(19) .034(2) -.015(2) .0039(16) C20 .099(2) .0596(16) .0574(17) .0081(16) -.0016(16) -.0014(14) C21 .0651(16) .0537(14) .0514(14) .0041(13) -.0056(13) -.0069(12) C22 .0520(14) .0504(13) .0545(14) -.0044(11) .0018(12) -.0002(11) C23 .0481(13) .0520(13) .0548(14) -.0009(11) -.0040(11) .0012(11) C24 .0440(13) .0608(15) .0612(16) .0009(12) -.0004(12) .0023(13) C25 .0480(14) .0594(14) .0543(14) -.0042(12) -.0014(11) .0034(12) C26 .0485(14) .0563(14) .0508(14) -.0039(12) -.0004(11) .0078(12) C27 .0560(16) .0755(18) .0588(16) .0000(14) -.0003(13) .0005(14) C28 .0558(16) .0799(19) .0645(17) .0070(14) .0116(14) .0071(15) C29 .0453(14) .086(2) .0675(17) -.0026(14) .0027(14) .0212(16) C30 .0528(15) .0762(18) .0601(16) -.0113(14) -.0032(13) .0115(14) C31 .0531(15) .0531(14) .0528(14) -.0062(12) .0024(12) .0119(12) C32 .0573(16) .0657(16) .0551(15) .0029(14) .0002(13) .0027(13) C33 .0754(19) .0597(16) .0678(18) -.0091(15) -.0091(16) -.0017(14) C34 .096(2) .093(2) .100(3) -.005(2) -.010(2) -.036(2) 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 N1 C32 . 1.405(3) ? N1 C33 . 1.416(3) y N1 C31 . 1.432(3) ? O1 C32 . 1.200(3) y O2 C33 . 1.200(3) y O3 C25 . 1.457(3) ? O3 C24 . 1.465(3) ? C1 C2 . 1.379(4) ? C1 C6 . 1.383(4) ? C1 C7 . 1.502(3) ? C2 C3 . 1.390(4) ? C3 C4 . 1.356(5) ? C4 C5 . 1.363(4) ? C5 C6 . 1.382(4) ? C7 C14 . 1.334(3) y C7 C8 . 1.489(3) ? C8 C9 . 1.390(3) ? C8 C13 . 1.391(3) ? C9 C10 . 1.392(4) ? C10 C11 . 1.371(4) ? C11 C12 . 1.377(4) ? C12 C13 . 1.383(4) ? C14 C15 . 1.529(3) ? C14 C22 . 1.536(3) ? C15 C16 . 1.513(4) ? C15 C24 . 1.526(3) ? C16 C17 . 1.371(4) ? C16 C21 . 1.408(3) ? C17 C18 . 1.384(4) ? C18 C19 . 1.378(5) ? C19 C20 . 1.400(4) ? C20 C21 . 1.374(4) ? C21 C22 . 1.525(3) ? C22 C23 . 1.557(3) ? C23 C24 . 1.543(3) y C23 C25 . 1.549(3) y C25 C26 . 1.488(3) ? C25 C32 . 1.542(4) ? C26 C27 . 1.377(3) ? C26 C31 . 1.390(3) ? C27 C28 . 1.388(4) ? C28 C29 . 1.369(4) ? C29 C30 . 1.388(4) ? C30 C31 . 1.387(3) ? C33 C34 . 1.486(4) y