#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012293.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_2012293 _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 H14 O5' _chemical_formula_sum 'C15 H14 O5' _chemical_formula_weight 274.26 _chemical_melting_point .42E-305 _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 7.920(4) _cell_length_b 8.550(5) _cell_length_c 11.360(7) _cell_angle_alpha 76.02(7) _cell_angle_beta 82.46(7) _cell_angle_gamma 64.20(6) _cell_volume 671.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.356 _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 .25935(19) .52786(18) .28297(15) .0871(5) Uani d . 1 . . O O2 .4304(2) .2115(2) .41975(16) .0960(6) Uani d . 1 . . O O3 .2642(2) .05641(19) .49096(16) .0931(6) Uani d . 1 . . O H3 .3679 -.0181 .5146 .140 Uiso calc . 1 . . H O4 .2559(2) .91095(18) -.10998(11) .0805(5) Uani d . 1 . . O O5 .2565(2) 1.14851(18) -.00850(13) .0818(5) Uani d . 1 . . O C1 .0937(3) .5098(2) .31241(16) .0662(5) Uani d . 1 . . C C2 .1019(3) .3482(2) .38412(15) .0633(5) Uani d . 1 . . C C3 -.0656(3) .3280(3) .41072(17) .0736(6) Uani d . 1 . . C H3A -.0624 .2209 .4569 .088 Uiso calc . 1 . . H C4 -.2344(3) .4611(3) .3708(2) .0801(6) Uani d . 1 . . C H4 -.3443 .4449 .3898 .096 Uiso calc . 1 . . H C5 -.2392(3) .6200(3) .3017(2) .0786(6) Uani d . 1 . . C H5 -.354(4) .709(3) .270(2) .089(6) Uiso d . 1 . . H C6 -.0778(3) .6457(3) .27240(18) .0739(6) Uani d . 1 . . C H6 -.082(3) .755(3) .223(2) .079(6) Uiso d . 1 . . H C1' .2517(3) .6894(3) .21153(19) .0718(6) Uani d . 1 . . C C2' .2543(3) .7141(2) .08560(18) .0704(6) Uani d . 1 . . C H2' .2557 .6265 .0498 .085 Uiso calc . 1 . . H C3' .2548(3) .8701(2) .01435(16) .0645(5) Uani d . 1 . . C C4' .2555(3) 1.0000(2) .06998(17) .0644(5) Uani d . 1 . . C C5' .2544(3) .9711(3) .19456(18) .0731(6) Uani d . 1 . . C H5' .2548 1.0572 .2312 .088 Uiso calc . 1 . . H C6' .2527(3) .8147(3) .26675(17) .0757(6) Uani d . 1 . . C H6' .2522 .7958 .3509 .091 Uiso calc . 1 . . H C7 .2768(3) .1981(2) .43362(15) .0662(5) Uani d . 1 . . C C8 .2560(3) .7846(3) -.1720(2) .0867(7) Uani d . 1 . . C H8A .2564 .8300 -.2579 .130 Uiso calc . 1 . . H H8B .1459 .7631 -.1479 .130 Uiso calc . 1 . . H H8C .3659 .6755 -.1518 .130 Uiso calc . 1 . . H C9 .2548(4) 1.2853(3) .0412(2) .0920(7) Uani d . 1 . . C H9A .2560 1.3810 -.0233 .138 Uiso calc . 1 . . H H9B .3636 1.2402 .0892 .138 Uiso calc . 1 . . H H9C .1437 1.3277 .0913 .138 Uiso calc . 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 .0685(8) .0683(9) .1013(10) -.0262(7) -.0054(7) .0201(7) O2 .0748(9) .0744(10) .1130(12) -.0262(7) -.0031(8) .0168(8) O3 .0889(10) .0682(9) .1075(12) -.0331(7) -.0163(8) .0155(8) O4 .1120(11) .0721(8) .0622(8) -.0446(8) .0002(7) -.0121(6) O5 .1122(11) .0623(8) .0762(9) -.0453(7) -.0060(7) -.0049(6) C1 .0688(11) .0651(10) .0585(10) -.0270(9) .0032(8) -.0066(8) C2 .0727(11) .0606(10) .0512(9) -.0260(8) .0031(7) -.0085(7) C3 .0829(13) .0700(12) .0662(11) -.0347(10) .0049(9) -.0098(9) C4 .0702(12) .0863(14) .0822(13) -.0343(10) .0029(10) -.0146(11) C5 .0685(12) .0785(13) .0776(12) -.0235(10) -.0064(9) -.0084(10) C6 .0738(12) .0655(11) .0705(11) -.0242(9) -.0048(9) -.0012(9) C1' .0612(10) .0615(10) .0773(12) -.0229(8) -.0021(8) .0076(9) C2' .0740(11) .0551(10) .0777(12) -.0262(8) .0001(9) -.0085(8) C3' .0680(10) .0577(10) .0615(10) -.0242(8) .0016(8) -.0075(8) C4' .0682(10) .0552(9) .0660(10) -.0256(8) -.0005(8) -.0069(8) C5' .0785(12) .0719(12) .0687(11) -.0310(10) -.0014(9) -.0157(9) C6' .0753(12) .0817(13) .0608(10) -.0300(10) -.0016(9) -.0039(9) C7 .0777(12) .0599(10) .0545(9) -.0278(9) .0041(8) -.0053(8) C8 .0982(15) .0931(15) .0790(13) -.0444(12) .0063(11) -.0323(11) C9 .1114(17) .0695(13) .1067(17) -.0490(12) -.0016(13) -.0180(12) 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 C1 . 1.376(2) yes O1 C1' . 1.403(2) yes O2 C7 . 1.257(3) yes O3 C7 . 1.268(2) yes O3 H3 . .8200 no O4 C3' . 1.370(2) yes O4 C8 . 1.425(3) yes O5 C4' . 1.366(2) yes O5 C9 . 1.410(3) yes C4' C5' . 1.376(3) yes C4' C3' . 1.407(3) yes C1 C6 . 1.391(3) yes C1 C2 . 1.403(3) yes C2 C3 . 1.397(3) yes C2 C7 . 1.480(3) yes C3' C2' . 1.384(3) yes C6 C5 . 1.375(3) yes C6 H6 . .96(2) no C2' C1' . 1.393(3) yes C2' H2' . .9300 no C1' C6' . 1.369(3) yes C5 C4 . 1.382(3) yes C5 H5 . .94(3) no C5' C6' . 1.394(3) yes C5' H5' . .9300 no C6' H6' . .9300 no C3 C4 . 1.369(3) yes C3 H3A . .9300 no C4 H4 . .9300 no C8 H8A . .9600 no C8 H8B . .9600 no C8 H8C . .9600 no C9 H9A . .9600 no C9 H9B . .9600 no C9 H9C . .9600 no