#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101658.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_8101658 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1998 loop_ _publ_author_name 'Shoja, M.' _publ_section_title ; Crystal structure of 3-hydroxy-6-methoxyflavone ; _chemical_formula_sum C16 H12 O4 _chemical_formula_weight 268.27 _chemical_melting_point 204-205\%C _cell_length_a 6.745(9) _cell_length_b 9.8761(9) _cell_length_c 19.342(2) _cell_angle_alpha 90.00000 _cell_angle_beta 102.13(3) _cell_angle_gamma 90.00000 _cell_volume 1259.7(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_density_diffrn 1.415 _diffrn_ambient_temperature 293 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy O1 .6807(3) .6329(2) .35010(11) .0397(11) Uani ? ? 1 C9 .8537(4) .6449(3) .40096(15) .0345(15) Uani ? ? 1 C3 .5274(4) .8114(3) .40116(15) .0324(15) Uani ? ? 1 C10 .8763(4) .7393(3) .45438(14) .0311(14) Uani ? ? 1 C4 .7069(4) .8294(3) .45721(15) .0333(15) Uani ? ? 1 C2 .5172(4) .7160(3) .35043(15) .0332(15) Uani ? ? 1 C6 1.2124(4) .6570(3) .49962(17) .0414(17) Uani ? ? 1 O4 .7103(3) .9176(2) .50320(11) .0460(12) Uani ? ? 1 O3 .3687(3) .8954(2) .40206(12) .0435(12) Uani ? ? 1 C5 1.0598(4) .7466(3) .50473(16) .0354(16) Uani ? ? 1 O6 1.3986(3) .6526(3) .54497(12) .0551(14) Uani ? ? 1 C7 1.1870(5) .5607(3) .44534(18) .0422(18) Uani ? ? 1 C1' .3459(4) .6815(3) .29244(15) .0345(15) Uani ? ? 1 C8 1.0105(5) .5542(3) .39566(18) .0420(18) Uani ? ? 1 C2' .3503(5) .5622(4) .25411(17) .047(2) Uani ? ? 1 C6' .1739(5) .7634(4) .27531(17) .0455(18) Uani ? ? 1 C5' .0115(5) .7257(4) .22231(18) .051(2) Uani ? ? 1 C11 1.4291(6) .7421(5) .6039(2) .062(2) Uani ? ? 1 C3' .1852(6) .5261(4) .20107(19) .054(2) Uani ? ? 1 C4' .0165(5) .6079(4) .18526(19) .051(2) Uani ? ? 1 H5 1.077(4) .817(3) .5446(16) .046(9) Uiso ? ? 1 H8 .988(5) .485(3) .3560(17) .055(10) Uiso ? ? 1 H6' .163(5) .849(3) .2991(16) .046(9) Uiso ? ? 1 H33 .394(5) .947(4) .4391(18) .049(11) Uiso ? ? 1 H3' .192(5) .435(4) .1723(17) .067(10) Uiso ? ? 1 H5' -.098(5) .788(3) .2091(17) .058(11) Uiso ? ? 1 H4' -.098(5) .580(3) .1477(17) .063(10) Uiso ? ? 1 H111 1.331(5) .722(4) .6384(19) .073(12) Uiso ? ? 1 H113 1.558(6) .723(4) .629(2) .090(13) Uiso ? ? 1 H2' .479(6) .502(4) .263(2) .063(12) Uiso ? ? 1 H7 1.297(5) .497(4) .4428(17) .068(11) Uiso ? ? 1 H112 1.415(6) .846(5) .588(2) .108(15) Uiso ? ? 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 O1 .0337(11) .0413(13) .0419(12) .0080(10) .0031(9) -.0090(10) C9 .0296(15) .0367(18) .0364(16) .0033(14) .0047(13) .0005(14) C3 .0275(16) .0337(17) .0352(16) .0061(13) .0045(12) .0014(13) C10 .0275(15) .0311(17) .0349(15) .0047(13) .0071(12) .0022(13) C4 .0301(16) .0338(17) .0351(17) .0030(14) .0051(13) .0017(13) C2 .0302(16) .0335(17) .0358(16) .0045(13) .0068(12) .0018(14) C6 .0276(16) .0491(20) .0480(20) .0065(15) .0071(14) .0084(16) O4 .0366(12) .0503(14) .0461(13) .0137(11) -.0030(10) -.0177(11) O3 .0335(12) .0486(14) .0424(13) .0149(11) -.0057(10) -.0144(11) C5 .0307(17) .0379(18) .0371(16) .0049(14) .0058(13) .0003(15) O6 .0310(12) .0690(17) .0595(16) .0178(12) -.0035(11) -.0058(13) C7 .0348(18) .0410(20) .0530(20) .0126(15) .0150(15) .0016(16) C1' .0323(16) .0367(17) .0328(16) -.0039(14) .0030(13) .0002(14) C8 .0376(19) .0396(19) .0501(20) .0074(15) .0117(15) -.0041(16) C2' .0431(20) .0501(20) .0480(20) -.0004(18) .0075(16) -.0103(17) C6' .0420(20) .0441(20) .0452(19) .0040(17) -.0034(15) -.0078(17) C5' .0411(20) .0541(20) .0500(20) .0007(18) -.0078(16) -.0007(18) C11 .0350(20) .0851(30) .0601(30) .0101(20) -.0049(19) -.0091(20) C3' .0601(20) .0520(20) .0480(20) -.0091(20) .0069(18) -.0156(18) C4' .0461(20) .0570(20) .0460(20) -.0174(19) -.0024(17) -.0031(18) _refine_ls_R_factor_obs .038 _refine_ls_wR_factor_obs .038 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C9 1.364(3) . . ? O1 C2 1.376(4) . . ? C9 C10 1.376(4) . . ? C9 C8 1.406(5) . . ? C3 C4 1.456(4) . . ? C3 C2 1.352(4) . . ? C3 O3 1.357(4) . . ? C10 C4 1.459(4) . . ? C10 C5 1.407(4) . . ? C4 O4 1.241(4) . . ? C2 C1' 1.471(4) . . ? C6 C5 1.377(5) . . ? C6 O6 1.373(4) . . ? C6 C7 1.400(5) . . ? O3 H33 .87(3) . . ? C5 H5 1.02(3) . . ? O6 C11 1.423(5) . . ? C7 C8 1.365(4) . . ? C7 H7 .98(4) . . ? C1' C2' 1.395(5) . . ? C1' C6' 1.396(5) . . ? C8 H8 1.02(3) . . ? C2' C3' 1.393(5) . . ? C2' H2' 1.04(4) . . ? C6' C5' 1.384(4) . . ? C6' H6' .97(3) . . ? C5' C4' 1.370(5) . . ? C5' H5' .95(3) . . ? C11 H111 1.05(4) . . ? C11 H113 .92(4) . . ? C11 H112 1.07(4) . . ? C3' C4' 1.377(5) . . ? C3' H3' 1.06(3) . . ? C4' H4' .98(3) . . ?