#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008548.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_2008548 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 996 _journal_page_last 1000 _publ_section_title ; Regioselectivity in dibenzobarrelene photorearrangements: photoproducts derived from 9-substituted-dibenzobarrelenes. ; loop_ _publ_author_name 'Muneer, M. ' 'Ramaiah, D.' ' Ajitkumar, E. S.' 'Sajimon, M. C. ' 'Rath, Nigam P.' 'George, M. V.' _chemical_formula_moiety 'C31 H20 O3' _chemical_formula_sum 'C31 H20 O3' _chemical_formula_weight 440.47 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.7836(6) _cell_length_b 16.5431(13) _cell_length_c 15.5118(11) _cell_angle_alpha 90.00 _cell_angle_beta 93.117(6) _cell_angle_gamma 90.00 _cell_volume 2250.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.300 _diffrn_ambient_temperature 298(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 .7252(3) .69231(17) .2287(2) .1208(11) Uani d . 1 . . O O2 .5038(2) .98161(11) .12695(12) .0672(5) Uani d . 1 . . O O3 .1765(2) .91874(12) .18425(12) .0707(6) Uani d . 1 . . O C1 .1333(3) .69672(17) .13498(17) .0621(7) Uani d . 1 . . C H1A .0419 .7216 .1174 .075 Uiso calc R 1 . . H C2 .1336(4) .61976(19) .1682(2) .0772(9) Uani d . 1 . . C H2A .0418 .5929 .1742 .093 Uiso calc R 1 . . H C3 .2693(5) .58183(18) .1928(2) .0806(10) Uani d . 1 . . C H3A .2678 .5296 .2148 .097 Uiso calc R 1 . . H C4 .4086(4) .62103(17) .18493(18) .0708(8) Uani d . 1 . . C H4A .5000 .5949 .2000 .085 Uiso calc R 1 . . H C4A .4080(3) .69955(15) .15433(15) .0544(6) Uani d . 1 . . C C4B .5404(3) .75470(15) .13252(16) .0539(6) Uani d . 1 . . C C4C .5709(3) .73046(16) .03871(17) .0572(7) Uani d . 1 . . C C5 .6564(3) .66683(19) .0103(2) .0738(8) Uani d . 1 . . C H5A .7154 .6356 .0491 .089 Uiso calc R 1 . . H C6 .6525(4) .6505(2) -.0776(2) .0862(10) Uani d . 1 . . C H6A .7102 .6081 -.0980 .103 Uiso calc R 1 . . H C7 .5639(4) .6964(2) -.1345(2) .0855(10) Uani d . 1 . . C H7A .5616 .6841 -.1931 .103 Uiso calc R 1 . . H C8 .4778(3) .7607(2) -.10673(19) .0704(8) Uani d . 1 . . C H8A .4194 .7918 -.1460 .085 Uiso calc R 1 . . H C8A .4809(3) .77747(16) -.01908(16) .0547(6) Uani d . 1 . . C C8B .4048(3) .84186(15) .02719(15) .0510(6) Uani d . 1 . . C H8BA .3933 .8946 -.0011 .061 Uiso calc R 1 . . H C8C .4656(3) .84024(14) .12035(15) .0490(6) Uani d . 1 . . C C8D .2969(3) .82162(14) .09951(15) .0472(6) Uani d . 1 . . C C8E .2704(3) .73693(14) .12799(15) .0502(6) Uani d . 1 . . C C9 .6878(4) .7497(2) .1862(2) .0735(8) Uani d . 1 . . C H9A .7534 .7939 .1863 .088 Uiso calc R 1 . . H C10 .5139(3) .91743(15) .16505(17) .0527(6) Uani d . 1 . . C C11 .5750(3) .91387(15) .25655(16) .0532(6) Uani d . 1 . . C C12 .6936(3) .96535(18) .28299(19) .0674(8) Uani d . 1 . . C H12A .7328 1.0016 .2441 .081 Uiso calc R 1 . . H C13 .7534(4) .9625(2) .3673(2) .0800(9) Uani d . 1 . . C H13A .8362 .9949 .3844 .096 Uiso calc R 1 . . H C14 .6906(4) .9120(2) .4256(2) .0829(10) Uani d . 1 . . C H14A .7294 .9111 .4826 .100 Uiso calc R 1 . . H C15 .5702(4) .8626(2) .4002(2) .0802(9) Uani d . 1 . . C H15A .5270 .8290 .4402 .096 Uiso calc R 1 . . H C16 .5135(3) .86269(18) .31541(18) .0651(7) Uani d . 1 . . C H16A .4339 .8282 .2981 .078 Uiso calc R 1 . . H C17 .1720(3) .88032(14) .11736(16) .0515(6) Uani d . 1 . . C C18 .0414(3) .88555(14) .05279(16) .0523(6) Uani d . 1 . . C C19 .0407(3) .84523(17) -.02576(18) .0627(7) Uani d . 1 . . C H19A .1239 .8135 -.0386 .075 Uiso calc R 1 . . H C20 -.0815(3) .85145(19) -.0851(2) .0749(9) Uani d . 1 . . C H20A -.0796 .8243 -.1375 .090 Uiso calc R 1 . . H C21 -.2052(4) .8973(2) -.0671(2) .0753(9) Uani d . 1 . . C H21A -.2873 .9016 -.1073 .090 Uiso calc R 1 . . H C22 -.2077(3) .93670(19) .0097(2) .0739(9) Uani d . 1 . . C H22A -.2926 .9674 .0219 .089 Uiso calc R 1 . . H C23 -.0857(3) .93198(16) .07051(19) .0627(7) Uani d . 1 . . C H23A -.0888 .9596 .1226 .075 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 .128(2) .0941(18) .133(2) .0238(16) -.0645(19) .0087(17) O2 .0845(13) .0498(11) .0674(12) .0006(9) .0032(10) .0045(9) O3 .0822(13) .0705(13) .0597(12) .0095(10) .0082(10) -.0167(10) C1 .0708(16) .0564(16) .0598(17) -.0064(13) .0104(13) .0022(12) C2 .098(2) .0621(18) .073(2) -.0178(17) .0150(17) .0087(15) C3 .126(3) .0495(16) .066(2) -.0080(18) .0092(19) .0100(14) C4 .103(2) .0518(16) .0565(17) .0151(16) -.0016(15) .0054(13) C4A .0761(16) .0456(13) .0414(13) .0080(12) .0018(11) -.0008(10) C4B .0586(14) .0511(14) .0515(15) .0123(11) -.0025(11) -.0029(11) C4C .0581(14) .0574(15) .0566(16) .0049(12) .0091(12) -.0075(12) C5 .0678(17) .0664(18) .089(2) .0097(14) .0153(15) -.0124(16) C6 .085(2) .090(2) .087(2) .0034(19) .0311(19) -.030(2) C7 .089(2) .105(3) .065(2) -.009(2) .0258(18) -.0276(19) C8 .0691(17) .090(2) .0529(17) -.0070(16) .0098(13) -.0081(15) C8A .0545(13) .0612(15) .0490(15) -.0024(12) .0086(11) -.0038(12) C8B .0562(13) .0515(14) .0456(14) .0023(11) .0047(11) .0039(11) C8C .0502(12) .0460(13) .0504(14) .0038(10) .0009(10) -.0020(10) C8D .0513(12) .0448(13) .0455(13) .0024(10) .0033(10) -.0007(10) C8E .0637(14) .0455(13) .0417(13) .0010(11) .0048(10) -.0021(10) C9 .0733(18) .0690(19) .076(2) .0190(15) -.0164(15) -.0130(16) C10 .0538(13) .0490(14) .0557(15) .0017(11) .0069(11) -.0018(11) C11 .0623(14) .0487(14) .0489(15) -.0003(11) .0054(11) -.0051(11) C12 .0749(18) .0640(17) .0638(18) -.0132(14) .0076(14) -.0083(14) C13 .087(2) .081(2) .071(2) -.0159(17) -.0078(16) -.0123(17) C14 .104(2) .086(2) .0573(19) -.006(2) -.0104(17) -.0042(16) C15 .104(2) .078(2) .0585(19) -.0121(19) .0013(17) .0060(15) C16 .0744(17) .0643(17) .0563(17) -.0089(14) .0013(13) .0009(13) C17 .0602(14) .0432(13) .0521(15) .0009(11) .0115(11) .0011(11) C18 .0525(13) .0439(13) .0611(16) .0046(11) .0088(11) .0072(11) C19 .0612(15) .0630(17) .0634(17) .0088(13) -.0021(12) -.0044(13) C20 .0716(18) .076(2) .075(2) .0038(16) -.0122(15) -.0004(16) C21 .0623(17) .076(2) .087(2) -.0045(15) -.0082(15) .0208(18) C22 .0519(15) .0690(19) .102(3) .0097(13) .0171(15) .0340(18) C23 .0642(16) .0561(15) .0700(18) .0086(13) .0233(13) .0139(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 O1 C9 . 1.192(4) ? O2 C10 . 1.216(3) ? O3 C17 . 1.216(3) ? C1 C2 . 1.373(4) ? C1 C8E . 1.385(3) ? C2 C3 . 1.382(5) ? C3 C4 . 1.396(5) ? C4 C4A . 1.383(4) ? C4A C8E . 1.399(3) ? C4A C4B . 1.530(4) ? C4B C9 . 1.503(4) ? C4B C4C . 1.547(4) ? C4B C8C . 1.567(3) ? C4C C5 . 1.379(4) ? C4C C8A . 1.398(4) ? C5 C6 . 1.388(5) ? C6 C7 . 1.375(5) ? C7 C8 . 1.387(5) ? C8 C8A . 1.386(4) ? C8A C8B . 1.466(3) ? C8B C8C . 1.513(3) ? C8B C8D . 1.545(3) ? C8C C10 . 1.503(3) ? C8C C8D . 1.531(3) ? C8D C8E . 1.491(3) ? C8D C17 . 1.502(3) ? C10 C11 . 1.491(4) ? C11 C16 . 1.377(4) ? C11 C12 . 1.390(4) ? C12 C13 . 1.383(4) ? C13 C14 . 1.369(5) ? C14 C15 . 1.377(5) ? C15 C16 . 1.380(4) ? C17 C18 . 1.484(4) ? C18 C19 . 1.389(4) ? C18 C23 . 1.394(3) ? C19 C20 . 1.379(4) ? C20 C21 . 1.366(4) ? C21 C22 . 1.360(5) ? C22 C23 . 1.391(4) ?