#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012294.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_2012294 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1319 _journal_page_last 1323 _publ_section_title ; Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone ; loop_ _publ_author_name 'Gales, Luis' 'Sousa, Maria Emilia de' 'Pinto, Madalena M. M.' 'Kijjoa, Anake' 'Damas, Ana M.' _chemical_formula_moiety 'C15 H12 O4' _chemical_formula_sum 'C15 H12 O4' _chemical_formula_weight 256.25 _chemical_melting_point .406E-305 _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 4.953(2) _cell_length_b 13.930(6) _cell_length_c 17.670(8) _cell_angle_alpha 90 _cell_angle_beta 97.23(6) _cell_angle_gamma 90 _cell_volume 1209.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.407 _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 O10 .1782(4) .04584(12) .12661(11) .0671(6) Uani d . 1 . . O O11 .6932(4) .25908(13) .31078(12) .0722(6) Uani d . 1 . . O O12 .9964(5) .11133(14) .36272(12) .0788(7) Uani d . 1 . . O O13 .2837(5) .32503(13) .20306(12) .0824(7) Uani d . 1 . . O C1 .6361(6) .17037(18) .27668(16) .0614(7) Uani d . 1 . . C C2 .8009(6) .0927(2) .30233(16) .0634(7) Uani d . 1 . . C C3 .7572(6) .00285(19) .26745(17) .0661(8) Uani d . 1 . . C H3 .8704 -.0484 .2836 .079 Uiso calc . 1 . . H C4 .5477(6) -.0101(2) .20938(16) .0644(8) Uani d . 1 . . C H4 .502(6) -.076(2) .1884(16) .074(8) Uiso d . 1 . . H C5 -.2023(7) .0912(2) .04099(17) .0735(8) Uani d . 1 . . C H5 -.2205 .0277 .0249 .088 Uiso calc . 1 . . H C6 -.3784(7) .1603(3) .00908(18) .0820(9) Uani d . 1 . . C H6 -.5162 .1432 -.0293 .098 Uiso calc . 1 . . H C7 -.3548(7) .2560(2) .03311(19) .0795(9) Uani d . 1 . . C H7 -.4756 .3021 .0109 .095 Uiso calc . 1 . . H C8 -.1530(7) .2813(2) .08945(18) .0739(9) Uani d . 1 . . C H8 -.131(6) .347(2) .1089(17) .081(9) Uiso d . 1 . . H C9 .2513(6) .23974(19) .18346(16) .0643(8) Uani d . 1 . . C C11 .5135(7) .2855(2) .36529(19) .0802(9) Uani d . 1 . . C H11A .5650 .3473 .3864 .120 Uiso calc . 1 . . H H11B .5259 .2387 .4054 .120 Uiso calc . 1 . . H H11C .3299 .2882 .3404 .120 Uiso calc . 1 . . H C12 1.1668(8) .0336(2) .3915(2) .0874(10) Uani d . 1 . . C H12A 1.2944 .0557 .4333 .131 Uiso calc . 1 . . H H12B 1.2637 .0094 .3518 .131 Uiso calc . 1 . . H H12C 1.0569 -.0166 .4088 .131 Uiso calc . 1 . . H C4a .3821(6) .06718(18) .18490(15) .0595(7) Uani d . 1 . . C C8a .0339(6) .21248(19) .12325(15) .0616(7) Uani d . 1 . . C C9a .4242(6) .15965(17) .21638(15) .0590(7) Uani d . 1 . . C C10a .0032(6) .1177(2) .09776(15) .0637(7) Uani d . 1 . . C 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 O10 .0663(14) .0570(11) .0760(12) .0006(9) .0010(10) -.0071(9) O11 .0668(15) .0565(11) .0931(14) -.0060(9) .0087(10) -.0137(10) O12 .0740(15) .0685(12) .0886(14) .0055(10) -.0094(11) -.0082(10) O13 .0887(18) .0516(12) .1030(16) .0015(10) -.0036(12) -.0062(10) C1 .0600(19) .0510(15) .0737(17) -.0050(12) .0099(13) -.0052(12) C2 .0582(19) .0609(16) .0698(16) -.0010(12) .0028(13) -.0038(12) C3 .068(2) .0551(16) .0750(17) .0035(12) .0107(14) .0009(13) C4 .068(2) .0502(15) .0755(18) -.0007(13) .0092(14) -.0043(12) C5 .068(2) .0779(19) .0739(19) -.0058(15) .0058(15) -.0072(15) C6 .073(2) .095(2) .0761(19) .0000(18) .0013(16) .0039(17) C7 .072(2) .082(2) .084(2) .0077(16) .0042(17) .0097(17) C8 .073(2) .0691(19) .080(2) .0038(15) .0115(16) .0060(15) C9 .064(2) .0543(16) .0757(17) .0002(13) .0128(14) .0000(13) C11 .081(2) .0732(19) .086(2) .0033(16) .0103(17) -.0193(16) C12 .082(3) .081(2) .094(2) .0100(17) -.0081(18) .0014(17) C4a .0576(19) .0537(15) .0671(16) -.0026(12) .0067(13) -.0025(12) C8a .0592(19) .0591(16) .0668(16) -.0001(12) .0087(13) .0021(12) C9a .0580(19) .0480(14) .0714(16) -.0024(11) .0100(13) -.0029(11) C10a .062(2) .0618(16) .0681(16) .0017(13) .0112(13) .0001(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 O10 C10a . 1.379(3) yes O10 C4a . 1.381(3) yes O11 C1 . 1.388(3) yes O11 C11 . 1.439(4) yes O12 C2 . 1.373(3) yes O12 C12 . 1.426(4) yes O13 C9 . 1.242(3) yes C2 C1 . 1.396(4) yes C2 C3 . 1.400(4) yes C9a C1 . 1.406(4) yes C9a C4a . 1.408(4) yes C9a C9 . 1.480(4) yes C8a C10a . 1.397(4) yes C8a C8 . 1.412(4) yes C8a C9 . 1.465(4) yes C4a C4 . 1.389(4) yes C10a C5 . 1.387(4) yes C5 C6 . 1.372(5) yes C5 H5 . .9300 no C11 H11A . .9600 no C11 H11B . .9600 no C11 H11C . .9600 no C8 C7 . 1.365(5) yes C8 H8 . .98(3) no C7 C6 . 1.400(5) yes C7 H7 . .9300 no C3 C4 . 1.376(4) yes C3 H3 . .9300 no C4 H4 . 1.00(3) no C6 H6 . .9300 no C12 H12A . .9600 no C12 H12B . .9600 no C12 H12C . .9600 no