#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008549.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_2008549 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _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 'C32 H22 O3' _chemical_formula_sum 'C32 H22 O3' _chemical_formula_weight 454.50 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.0656(15) _cell_length_b 8.779(3) _cell_length_c 29.758(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.672(13) _cell_angle_gamma 90.00 _cell_volume 2360.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.279 _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 .5712(5) .3180(5) .21296(12) .0784(14) Uani d . 1 . . O O2 .1292(5) .3989(5) .06048(11) .0757(13) Uani d . 1 . . O O3 .0558(4) .1616(4) .15050(13) .0775(13) Uani d . 1 . . O C1 .4304(7) -.1980(5) .09206(17) .0531(15) Uani d . 1 . . C H1A .3698 -.2389 .0683 .064 Uiso calc R 1 . . H C2 .5484(7) -.2797(6) .11198(19) .0632(17) Uani d . 1 . . C H2A .5665 -.3772 .1016 .076 Uiso calc R 1 . . H C3 .6399(7) -.2206(6) .14676(19) .0635(17) Uani d . 1 . . C H3A .7166 -.2796 .1601 .076 Uiso calc R 1 . . H C4 .6185(7) -.0723(6) .16217(17) .0567(16) Uani d . 1 . . C H4A .6823 -.0303 .1849 .068 Uiso calc R 1 . . H C4A .5000(6) .0101(6) .14275(16) .0428(14) Uani d . 1 . . C C4B .4607(6) .1788(5) .15033(15) .0402(13) Uani d . 1 . . C C4C .5506(6) .2629(5) .11739(16) .0414(13) Uani d . 1 . . C C5 .6969(6) .3081(6) .12181(18) .0504(15) Uani d . 1 . . C H5A .7522 .2980 .1494 .061 Uiso calc R 1 . . H C6 .7607(6) .3684(6) .0851(2) .0626(17) Uani d . 1 . . C H6A .8578 .4034 .0884 .075 Uiso calc R 1 . . H C7 .6807(6) .3768(6) .0438(2) .0586(17) Uani d . 1 . . C H7A .7249 .4168 .0193 .070 Uiso calc R 1 . . H C8 .5362(6) .3269(6) .03824(18) .0498(14) Uani d . 1 . . C H8A .4835 .3316 .0101 .060 Uiso calc R 1 . . H C8A .4710(5) .2700(5) .07498(16) .0378(12) Uani d . 1 . . C C8B .3165(5) .2174(5) .07800(15) .0377(12) Uani d . 1 . . C C8C .2964(5) .1880(5) .12765(14) .0354(12) Uani d . 1 . . C C8D .2839(6) .0544(5) .09552(14) .0388(13) Uani d . 1 . . C H8DA .1853 .0118 .0877 .047 Uiso calc R 1 . . H C8E .4045(6) -.0519(5) .10860(16) .0430(13) Uani d . 1 . . C C9 .4836(7) .2233(7) .20021(17) .0536(15) Uani d . 1 . . C C10 .3930(7) .1364(6) .23186(16) .075(2) Uani d . 1 . . C H10A .4153 .1728 .2621 .113 Uiso calc R 1 . . H H10B .4163 .0299 .2305 .113 Uiso calc R 1 . . H H10C .2897 .1512 .2232 .113 Uiso calc R 1 . . H C11 .1951(6) .2897(6) .04767(16) .0442(13) Uani d . 1 . . C C12 .1606(6) .2246(5) .00190(15) .0416(13) Uani d . 1 . . C C13 .2347(6) .0975(6) -.01287(16) .0543(16) Uani d . 1 . . C H13A .3078 .0508 .0061 .065 Uiso calc R 1 . . H C14 .1998(7) .0411(7) -.05553(19) .0653(18) Uani d . 1 . . C H14A .2486 -.0445 -.0653 .078 Uiso calc R 1 . . H C15 .0924(7) .1111(8) -.0838(2) .0672(19) Uani d . 1 . . C H15A .0693 .0726 -.1127 .081 Uiso calc R 1 . . H C16 .0196(6) .2368(7) -.06990(18) .0629(17) Uani d . 1 . . C H16A -.0521 .2839 -.0893 .076 Uiso calc R 1 . . H C17 .0525(6) .2938(6) -.02687(16) .0517(14) Uani d . 1 . . C H17A .0022 .3786 -.0172 .062 Uiso calc R 1 . . H C18 .1645(6) .2425(6) .15069(16) .0445(14) Uani d . 1 . . C C19 .1668(6) .3936(6) .17280(16) .0411(13) Uani d . 1 . . C C20 .2676(6) .5045(5) .16515(15) .0454(14) Uani d . 1 . . C H20A .3410 .4849 .1458 .054 Uiso calc R 1 . . H C21 .2621(7) .6453(6) .18569(18) .0610(16) Uani d . 1 . . C H21A .3307 .7201 .1799 .073 Uiso calc R 1 . . H C22 .1555(7) .6743(7) .2146(2) .081(2) Uani d . 1 . . C H22A .1512 .7691 .2284 .097 Uiso calc R 1 . . H C23 .0547(8) .5631(8) .2232(2) .094(2) Uani d . 1 . . C H23A -.0159 .5819 .2435 .113 Uiso calc R 1 . . H C24 .0578(6) .4235(7) .20190(17) .0670(18) Uani d . 1 . . C H24A -.0127 .3499 .2070 .080 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 .096(3) .067(3) .067(3) -.005(3) -.021(3) -.022(2) O2 .091(3) .073(3) .059(2) .046(3) -.015(2) -.020(2) O3 .055(3) .071(3) .111(3) -.023(3) .033(3) -.037(3) C1 .073(4) .029(3) .059(3) .001(3) .020(3) .000(3) C2 .094(5) .036(3) .064(4) .006(4) .034(4) .008(3) C3 .075(5) .046(4) .072(4) .019(4) .025(4) .020(3) C4 .066(4) .054(4) .051(3) .011(4) .011(3) .007(3) C4A .046(3) .035(3) .047(3) .009(3) .008(3) .005(3) C4B .049(3) .034(3) .038(3) .001(3) -.001(3) .001(2) C4C .043(3) .033(3) .049(3) .010(3) .003(3) -.005(3) C5 .039(3) .043(3) .069(4) .006(3) .002(3) .006(3) C6 .037(3) .048(4) .105(5) .000(3) .013(4) .006(4) C7 .049(4) .047(4) .085(5) .007(3) .036(4) .017(3) C8 .050(4) .042(3) .059(3) .012(3) .015(3) .009(3) C8A .036(3) .027(3) .052(3) .004(3) .011(3) .001(3) C8B .040(3) .035(3) .039(3) .008(3) .007(3) .006(2) C8C .043(3) .025(3) .038(3) -.004(3) .005(3) -.001(2) C8D .040(3) .033(3) .044(3) -.006(3) .009(3) -.002(2) C8E .054(4) .031(3) .045(3) -.002(3) .015(3) .000(3) C9 .067(4) .043(3) .049(3) .013(3) -.006(3) -.002(3) C10 .107(5) .074(4) .046(3) .018(5) .009(4) .006(3) C11 .043(3) .037(3) .052(3) .008(3) .004(3) -.002(3) C12 .042(3) .038(3) .044(3) .000(3) .002(3) -.001(3) C13 .068(4) .046(3) .048(3) .014(3) .007(3) -.004(3) C14 .087(5) .052(4) .060(4) -.003(4) .024(4) -.021(3) C15 .065(5) .082(5) .055(4) -.030(4) .008(4) -.016(4) C16 .054(4) .076(4) .057(4) -.006(4) -.012(3) -.004(4) C17 .046(3) .050(3) .058(3) .000(3) -.003(3) -.005(3) C18 .038(3) .047(3) .050(3) -.002(3) .014(3) -.003(3) C19 .045(3) .038(3) .041(3) .006(3) .009(3) -.003(3) C20 .054(4) .038(3) .048(3) -.004(3) .022(3) -.007(3) C21 .066(4) .048(4) .073(4) -.005(4) .024(4) -.009(3) C22 .088(5) .061(4) .098(5) -.005(4) .037(4) -.033(4) C23 .085(6) .090(5) .116(6) -.020(5) .062(5) -.053(5) C24 .057(4) .075(4) .073(4) -.016(4) .028(4) -.022(4) 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 . 1.190(6) ? O2 C11 . 1.208(5) ? O3 C18 . 1.215(5) ? C1 C2 . 1.381(7) ? C1 C8E . 1.400(6) ? C2 C3 . 1.374(7) ? C3 C4 . 1.399(7) ? C4 C4A . 1.382(7) ? C4A C8E . 1.391(6) ? C4A C4B . 1.544(6) ? C4B C4C . 1.517(6) ? C4B C9 . 1.533(6) ? C4B C8C . 1.586(6) ? C4C C5 . 1.380(7) ? C4C C8A . 1.403(6) ? C5 C6 . 1.382(7) ? C6 C7 . 1.378(7) ? C7 C8 . 1.378(7) ? C8 C8A . 1.378(6) ? C8A C8B . 1.485(6) ? C8B C11 . 1.506(6) ? C8B C8C . 1.525(6) ? C8B C8D . 1.559(6) ? C8C C18 . 1.504(6) ? C8C C8D . 1.511(6) ? C8D C8E . 1.466(6) ? C9 C10 . 1.506(7) ? C11 C12 . 1.487(6) ? C12 C17 . 1.388(6) ? C12 C13 . 1.391(6) ? C13 C14 . 1.376(7) ? C14 C15 . 1.379(7) ? C15 C16 . 1.367(8) ? C16 C17 . 1.385(6) ? C18 C19 . 1.480(6) ? C19 C20 . 1.367(6) ? C19 C24 . 1.391(6) ? C20 C21 . 1.381(6) ? C21 C22 . 1.370(7) ? C22 C23 . 1.376(8) ? C23 C24 . 1.381(7) ?