#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200521.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_2200521 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o735 _journal_page_last o737 _publ_section_title ; 2,2'-Dihydroxychalcone ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Kashino, Setsuo' 'Tanaka, Mitsuru' 'Todorov, Todor Dimitrov' _chemical_formula_moiety 'C15 H12 O3' _chemical_formula_sum 'C15 H12 O3' _chemical_formula_weight 240.25 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2-z' ' -x, -y, -z' ' +x, -y,1/2+z' '1/2+x,1/2+y, +z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 23.630(5) _cell_length_b 5.582(2) _cell_length_c 18.004(6) _cell_angle_alpha 90 _cell_angle_beta 95.04(2) _cell_angle_gamma 90 _cell_volume 2365.4(12) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.349 _diffrn_ambient_temperature 298 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .39992(4) .14556(18) .08456(6) .0555(3) Uani d ? . 1.000 O2 .30951(5) .0103(2) .14146(8) .0697(4) Uani d ? . 1.000 O3 .56842(5) .5006(2) .01064(7) .0645(4) Uani d ? . 1.000 C1 .42843(6) -.0153(3) .11815(8) .0457(4) Uani d ? . 1.000 C2 .49003(6) -.0275(3) .11526(9) .0548(5) Uani d ? . 1.000 C3 .51974(6) .1400(3) .08475(8) .0458(4) Uani d ? . 1.000 C4 .39992(6) -.1917(3) .16317(7) .0452(4) Uani d ? . 1.000 C5 .34157(6) -.1668(3) .17308(8) .0509(4) Uani d ? . 1.000 C6 .31553(7) -.3311(4) .21797(9) .0625(5) Uani d ? . 1.000 C7 .34594(8) -.5147(3) .25190(9) .0643(5) Uani d ? . 1.000 C8 .40283(8) -.5444(3) .24205(9) .0624(5) Uani d ? . 1.000 C9 .42887(7) -.3852(3) .19824(9) .0540(5) Uani d ? . 1.000 C10 .58107(5) .1446(2) .07967(7) .0422(4) Uani d ? . 1.000 C11 .60452(6) .3325(3) .04089(8) .0449(4) Uani d ? . 1.000 C12 .66281(6) .3426(3) .03453(9) .0514(4) Uani d ? . 1.000 C13 .69739(6) .1650(3) .06576(9) .0564(5) Uani d ? . 1.000 C14 .67531(7) -.0225(3) .10406(9) .0568(5) Uani d ? . 1.000 C15 .61762(6) -.0308(3) .11090(9) .0506(4) Uani d ? . 1.000 H2 .5091(7) -.156(3) .1361(10) .080(6) Uiso d ? . 1.000 H3 .4994(7) .269(3) .0652(9) .067(5) Uiso d ? . 1.000 H6 .2759(7) -.306(3) .2201(10) .081(6) Uiso d ? . 1.000 H7 .3276(8) -.624(3) .2819(11) .080(6) Uiso d ? . 1.000 H8 .4240(7) -.681(3) .2664(10) .080(6) Uiso d ? . 1.000 H9 .4672(7) -.414(3) .1898(9) .059(5) Uiso d ? . 1.000 H12 .6774(7) .479(3) .0068(9) .065(5) Uiso d ? . 1.000 H13 .7375(7) .175(3) .0614(9) .073(5) Uiso d ? . 1.000 H14 .6994(6) -.144(3) .1252(9) .060(5) Uiso d ? . 1.000 H15 .6043(6) -.157(3) .1382(9) .059(5) Uiso d ? . 1.000 H21 .3321(9) .095(4) .1149(12) .094(7) Uiso d ? . 1.000 H31 .5834(8) .604(3) -.0145(11) .076(6) Uiso d ? . 1.000 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 .0493(6) .0572(7) .0605(6) -.0075(5) .0072(5) .0113(6) O2 .0462(6) .0741(8) .0895(9) -.0078(6) .0109(6) .0118(7) O3 .0479(6) .0569(7) .0896(9) -.0036(6) .0108(6) .0315(7) C1 .0470(7) .0471(8) .0436(7) -.0086(7) .0075(6) -.0026(7) C2 .0474(8) .0526(9) .0657(10) -.0037(8) .0118(7) .0106(8) C3 .0442(8) .0487(8) .0446(8) -.0054(7) .0044(6) .0046(7) C4 .0460(7) .0475(8) .0429(7) -.0121(7) .0078(6) -.0032(6) C5 .0475(8) .0543(9) .0508(8) -.0139(7) .0046(7) -.0042(7) C6 .0519(9) .0780(12) .0591(10) -.0250(9) .0140(8) -.0045(9) C7 .0765(11) .0677(11) .0503(9) -.0307(10) .0140(8) .0054(9) C8 .0737(11) .0597(10) .0545(9) -.0118(9) .0104(8) .0090(8) C9 .0558(9) .0568(9) .0505(8) -.0072(8) .0108(7) .0022(8) C10 .0417(7) .0451(8) .0404(7) -.0057(6) .0067(6) -.0023(6) C11 .0438(7) .0453(8) .0459(7) -.0041(7) .0048(6) .0019(7) C12 .0468(8) .0543(9) .0547(9) -.0095(7) .0129(7) .0036(8) C13 .0416(8) .0716(11) .0574(9) -.0021(8) .0113(7) -.0017(8) C14 .0498(8) .0620(10) .0587(9) .0071(8) .0046(7) .0058(8) C15 .0518(8) .0503(9) .0504(8) -.0033(7) .0076(7) .0080(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.2467(18) yes O2 C5 . . 1.341(2) yes O2 H21 . . .89(2) no O3 C11 . . 1.3500(18) yes O3 H31 . . .83(2) no C1 C2 . . 1.462(2) yes C1 C4 . . 1.475(2) yes C2 C3 . . 1.318(2) yes C2 H2 . . .91(2) no C3 C10 . . 1.460(2) yes C3 H3 . . .918(18) no C4 C5 . . 1.413(2) yes C4 C9 . . 1.399(2) yes C5 C6 . . 1.400(2) yes C6 C7 . . 1.365(3) yes C6 H6 . . .950(18) no C7 C8 . . 1.381(3) yes C7 H7 . . .94(2) no C8 C9 . . 1.370(2) yes C8 H8 . . .99(2) no C9 H9 . . .946(17) no C10 C11 . . 1.401(2) yes C10 C15 . . 1.391(2) yes C11 C12 . . 1.393(2) yes C12 C13 . . 1.373(2) yes C12 H12 . . .989(19) no C13 C14 . . 1.381(3) yes C13 H13 . . .960(18) no C14 C15 . . 1.380(2) yes C14 H14 . . .943(18) no C15 H15 . . .929(17) no _cod_database_code 2200521