#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200047.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_2200047 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o18 _journal_page_last o19 _publ_section_title ; 1-[4-(3,5-Dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-methylphenyl]ethanone ; loop_ _publ_author_name 'Karalai, Chatchanok' 'Saewon, Nisakorn' 'Chantrapromma, Kan' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' _chemical_formula_sum 'C18 H20 O6' _chemical_formula_iupac 'C18 H20 O6' _chemical_formula_weight 332.34 _chemical_melting_point '189 - 190' _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 7.4228(2) _cell_length_b 10.14600(10) _cell_length_c 11.3559(3) _cell_angle_alpha 102.4740(10) _cell_angle_beta 90.989(2) _cell_angle_gamma 98.544(2) _cell_volume 824.70(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.338 _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 .5200(3) .20725(19) .65299(15) .0415(6) Uani d . 1 . . O O2 .7590(3) .6820(2) .70228(17) .0489(6) Uani d . 1 . . O H2A .7433 .6789 .7730 .073 Uiso calc R 1 . . H O3 .8717(3) .6111(2) .33808(18) .0527(7) Uani d . 1 . . O O4 .7490(3) .3659(2) .32010(16) .0495(6) Uani d . 1 . . O H4A .7946 .4356 .2996 .074 Uiso calc R 1 . . H O5 .8189(3) .1038(2) .98373(18) .0550(7) Uani d . 1 . . O O6 .2931(3) .3248(2) 1.05203(17) .0487(6) Uani d . 1 . . O C1 .6446(4) .4466(3) .6810(2) .0353(7) Uani d . 1 . . C H1A .6201 .4623 .7625 .042 Uiso calc R 1 . . H C2 .7219(4) .5531(3) .6314(2) .0339(7) Uani d . 1 . . C C3 .7615(4) .5322(3) .5078(2) .0335(7) Uani d . 1 . . C C4 .7159(4) .3960(3) .4388(2) .0349(7) Uani d . 1 . . C C5 .6389(4) .2866(3) .4865(2) .0334(7) Uani d . 1 . . C C6 .6037(4) .3158(3) .6086(2) .0335(7) Uani d . 1 . . C C7 .5343(4) .2155(3) .7788(2) .0349(7) Uani d . 1 . . C C8 .6755(4) .1603(3) .8216(2) .0366(7) Uani d . 1 . . C C9 .6786(4) .1615(3) .9461(2) .0373(7) Uani d . 1 . . C C10 .5526(4) .2175(3) 1.0206(2) .0390(7) Uani d . 1 . . C H10A .5598 .2194 1.1028 .047 Uiso calc R 1 . . H C11 .4138(4) .2716(3) .9716(2) .0367(7) Uani d . 1 . . C C12 .4025(4) .2696(3) .8487(2) .0377(7) Uani d . 1 . . C H12A .3091 .3037 .8151 .045 Uiso calc R 1 . . H C13 .8413(4) .6396(3) .4478(3) .0378(7) Uani d . 1 . . C C14 .8896(5) .7863(3) .5130(3) .0554(9) Uani d . 1 . . C H14A .9396 .8398 .4577 .083 Uiso calc R 1 . . H H14B .9782 .7937 .5776 .083 Uiso calc R 1 . . H H14C .7821 .8194 .5454 .083 Uiso calc R 1 . . H C15 .5973(5) .1436(3) .4073(2) .0441(8) Uani d . 1 . . C H15A .5435 .0813 .4543 .066 Uiso calc R 1 . . H H15B .7083 .1158 .3758 .066 Uiso calc R 1 . . H H15C .5139 .1433 .3416 .066 Uiso calc R 1 . . H C16 .8184(5) .1018(4) .7429(3) .0549(9) Uani d . 1 . . C H16A .7949 .1089 .6613 .082 Uiso calc R 1 . . H H16B .8149 .0075 .7454 .082 Uiso calc R 1 . . H H16C .9367 .1518 .7720 .082 Uiso calc R 1 . . H C17 .8266(6) .0905(4) 1.1062(3) .0600(10) Uani d . 1 . . C H17A .9308 .0492 1.1205 .090 Uiso calc R 1 . . H H17B .7176 .0341 1.1215 .090 Uiso calc R 1 . . H H17C .8364 .1792 1.1591 .090 Uiso calc R 1 . . H C18 .1609(5) .3959(4) 1.0102(3) .0611(10) Uani d . 1 . . C H18A .0863 .4278 1.0753 .092 Uiso calc R 1 . . H H18B .0855 .3352 .9454 .092 Uiso calc R 1 . . H H18C .2223 .4725 .9819 .092 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 .0656(15) .0349(11) .0236(9) -.0001(10) .0010(10) .0112(8) O2 .0765(17) .0332(11) .0345(10) .0052(11) .0085(11) .0040(9) O3 .0762(17) .0501(13) .0386(11) .0136(12) .0180(12) .0210(10) O4 .0768(17) .0451(13) .0292(10) .0119(12) .0169(11) .0109(9) O5 .0661(16) .0755(16) .0346(11) .0413(14) .0040(11) .0158(11) O6 .0600(15) .0622(14) .0339(11) .0345(12) .0088(10) .0151(10) C1 .0433(17) .0395(16) .0248(12) .0087(14) .0032(13) .0094(12) C2 .0412(17) .0336(15) .0292(13) .0113(13) .0008(13) .0087(12) C3 .0380(17) .0392(16) .0298(13) .0159(13) .0060(13) .0150(12) C4 .0428(17) .0429(17) .0247(12) .0180(14) .0072(13) .0121(12) C5 .0396(17) .0376(16) .0266(13) .0126(13) .0040(12) .0105(12) C6 .0399(17) .0373(16) .0279(13) .0118(14) .0019(12) .0132(12) C7 .0534(19) .0321(15) .0210(12) .0035(14) .0045(13) .0117(11) C8 .0455(18) .0356(15) .0303(13) .0066(14) .0083(13) .0100(12) C9 .0440(18) .0392(16) .0325(14) .0133(14) .0021(13) .0119(12) C10 .0528(19) .0421(17) .0275(13) .0155(15) .0046(14) .0138(13) C11 .0505(19) .0361(16) .0275(13) .0133(14) .0085(14) .0108(12) C12 .0492(19) .0372(16) .0318(14) .0120(15) -.0029(14) .0153(12) C13 .0362(17) .0461(18) .0376(15) .0152(14) .0099(13) .0167(13) C14 .071(3) .0428(19) .0556(19) .0049(18) .0146(19) .0194(16) C15 .060(2) .0381(17) .0323(14) .0052(16) .0024(15) .0044(13) C16 .058(2) .070(2) .0381(16) .0190(19) .0088(16) .0066(16) C17 .083(3) .073(2) .0364(16) .046(2) -.0027(17) .0156(16) C18 .062(2) .076(2) .055(2) .041(2) .0038(18) .0135(18) 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 C6 . 1.379(3) yes O1 C7 . 1.414(3) yes O2 C2 . 1.366(3) yes O3 C13 . 1.250(3) yes O4 C4 . 1.351(3) yes O5 C9 . 1.373(4) yes O5 C17 . 1.428(3) yes O6 C11 . 1.374(3) yes O6 C18 . 1.432(4) yes C1 C2 . 1.379(4) ? C1 C6 . 1.389(4) ? C2 C3 . 1.417(4) ? C3 C4 . 1.422(4) ? C3 C13 . 1.465(4) ? C4 C5 . 1.391(4) ? C5 C6 . 1.391(4) ? C5 C15 . 1.518(4) ? C7 C12 . 1.373(4) ? C7 C8 . 1.386(4) ? C8 C9 . 1.411(4) ? C8 C16 . 1.505(4) ? C9 C10 . 1.375(4) ? C10 C11 . 1.397(4) ? C11 C12 . 1.393(4) ? C13 C14 . 1.500(4) ?