#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101556.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_8101556 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; 6-Hydroxy-2^'^,3^'^,4^'^--trimethoxyflavone. ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name ' Amar Habsaoui, ?' 'Gaydou, Emile M.' 'Wallet, Jean-Claude' _chemical_formula_sum 'C18 H16 O6' _chemical_formula_weight 328.32 _chemical_melting_point 478 _symmetry_cell_setting monoclinic 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 14.684(2) _cell_length_b 13.251(2) _cell_length_c 7.982(1) _cell_angle_alpha 90.0 _cell_angle_beta 92.87(1) _cell_angle_gamma 90.0 _cell_volume 1551.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_special_details ? _exptl_crystal_density_diffrn 1.406 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .057 _refine_ls_wR_factor_obs .082 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_occupancy C2 1.0074(1) .1254(1) .2882(2) 3.20(4) Uani C 1 C3 1.0615(1) .1891(1) .3819(3) 3.71(5) Uani C 1 C4 1.0362(1) .2912(1) .4149(3) 3.52(4) Uani C 1 O4 1.0852(1) .3500(1) .5001(2) 4.82(4) Uani O 1 C5 .9131(1) .4195(1) .3596(3) 3.56(5) Uani C 1 C6 .8314(1) .4470(1) .2813(2) 3.40(4) Uani C 1 O6 .7942(1) .5407(1) .2978(2) 4.26(4) Uani O 1 C7 .7826(1) .3775(2) .1786(3) 3.77(5) Uani C 1 C8 .8154(1) .2811(2) .1576(3) 3.71(5) Uani C 1 C9 .8979(1) .2541(1) .2390(2) 3.13(4) Uani C 1 C10 .9481(1) .3222(1) .3379(2) 3.17(4) Uani C 1 C1' 1.0233(1) .0180(1) .2544(2) 3.20(4) Uani C 1 C2' 1.1103(1) -.0267(1) .2722(2) 3.24(4) Uani C 1 O2' 1.1848(1) .0302(1) .3217(2) 4.05(4) Uani O 1 C2'1 1.2508(2) 0.0458(2) .1990(4) 6.02(8) Uani C 1 C3' 1.1219(1) -.1295(1) .2438(3) 3.41(4) Uani C 1 O3' 1.2065(1) -.1728(1) .2550(2) 4.27(4) Uani O 1 C3'1 1.2452(2) -.1847(2) .4190(4) 6.26(8) Uani C 1 C4' 1.0467(1) -.1898(1) .1955(3) 3.51(5) Uani C 1 O4' 1.0658(1) -.2891(1) .1749(2) 4.55(4) Uani O 1 C4'1 .9949(2) -.3528(2) .1100(4) 4.95(6) Uani C 1 C5' .9611(1) -.1461(1) .1742(3) 3.77(5) Uani C 1 C6' .9500(1) -.0438(2) .2034(3) 3.62(5) Uani C 1 O1 .9268(1) .1566(1) .2150(2) 3.49(3) Uani O 1 H3 1.1268 .1611 .4332 7.71 Biso H 1 H5 .9502 .4731 .4393 7.56 Biso H 1 H7 .7201 .3997 .1147 7.77 Biso H 1 H8 .7771 .2277 .0800 7.71 Biso H 1 H2'1A 1.2196 .0832 .0919 10.02 Biso H 1 H2'1B 1.3062 .0912 .2535 10.02 Biso H 1 H2'1C 1.2775 -.0270 .1627 10.02 Biso H 1 H3'1A 1.2011 -.2314 .4897 10.26 Biso H 1 H3'1B 1.3113 -.2187 .4122 10.26 Biso H 1 H3'1C 1.2517 -.1107 .4768 10.26 Biso H 1 H4'1A .9726 -.3265 -.0143 8.95 Biso H 1 H4'1B 1.0209 -.4292 .1002 8.95 Biso H 1 H4'1C .9390 -.3514 .1913 8.95 Biso H 1 H5' .9025 -.1918 .1344 7.77 Biso H 1 H6' .8825 -.0104 .1863 7.62 Biso H 1 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 _atom_site_aniso_type_symbol C2 .038(1) .043(1) .040(1) .002(1) -.003(1) -.003(1) C C3 .043(1) .046(1) .051(1) .005(1) -.011(1) -.008(1) C C4 .040(1) .045(1) .047(1) .001(1) -.008(1) -.007(1) C O4 .051(1) .052(1) .077(1) .005(1) -.025(1) -.022(1) O C5 .040(1) .043(1) .052(1) .001(1) -.009(1) -.005(1) C C6 .039(1) .043(1) .047(1) .003(1) -.003(1) .000(1) C O6 .047(1) .043(1) .070(1) .007(1) -.012(1) -.006(1) O C7 .039(1) .050(1) .053(1) .003(1) -.010(1) -.001(1) C C8 .039(1) .049(1) .052(1) .000(1) -.009(1) -.005(1) C C9 .037(1) .040(1) .042(1) .000(1) -.002(1) -.003(1) C C10 .037(1) .042(1) .040(1) .000(1) -.004(1) -.002(1) C C1' .038(1) .042(1) .042(1) -.001(1) -.002(1) -.004(1) C C2' .038(1) .043(1) .042(1) -.002(1) -.004(1) -.007(1) C O2' .037(1) .051(1) .065(1) -.003(1) -.005(1) -.016(1) O C2'1 .065(1) .071(2) .094(2) -.023(1) .019(1) -.005(1) C C3' .038(1) .046(1) .046(1) .002(1) .000(1) -.007(1) C O3' .042(1) .054(1) .066(1) .008(1) -.004(1) -.012(1) O C3'1 .068(2) .090(2) .078(2) .022(1) -.018(1) .003(1) C C4' .047(1) .039(1) .047(1) -.003(1) .002(1) -.006(1) C O4' .054(1) .042(1) .076(1) .000(1) -.001(1) -.011(1) O C4'1 .065(2) .044(1) .078(2) -.013(1) .008(1) -.015(1) C C5' .039(1) .047(1) .056(1) -.007(1) -.002(1) -.005(1) C C6' .037(1) .048(1) .052(1) -.002(1) -.001(1) -.005(1) C O1 .038(1) .041(1) .052(1) .001(1) -.008(1) -.008(1) O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.358(2) yes O1 C9 1.376(2) yes C2 C3 1.358(3) yes C2 C1' 1.470(3) yes C3 C4 1.430(3) yes C4 O4 1.240(2) yes C4 C10 1.464(3) yes C5 C6 1.373(3) yes C5 C10 1.401(3) yes C6 C7 1.405(3) yes C7 C8 1.378(3) yes C8 C9 1.392(3) yes C9 C10 1.387(3) yes C1' C2' 1.409(2) yes C1' C6' 1.398(3) yes C2' O2' 1.370(2) yes C2' C3' 1.392(3) yes O2' C2'1 1.427(4) yes C3' O3' 1.368(2) yes C4' C5' 1.387(3) yes C5' C6' 1.386(3) yes C6 O6 1.366(2) yes O4' C4'1 1.418(3) yes C3' C4' 1.401(3) yes O3' C3'1 1.410(4) yes C4' O4' 1.357(2) yes _cod_database_code 8101556