#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007181.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_2007181 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 525 _journal_page_last 527 _publ_section_title ; p-Toluidinium 2'-Hydroxy-3'-methoxy-5'-flavonesulfonate Hydrate ; _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a ' loop_ _publ_author_name "P\`epe, G\'erard" 'Jean-Claude Wallet' 'Amar Habsaoui' 'Emile M. Gaydou' _chemical_formula_moiety 'C16 H11 O7 S, C7 H10 N, H2 O' _chemical_formula_sum 'C23 H23 N O8 S' _chemical_formula_iupac 'C7 H10 N + , C16 H11 O7 S - , H2 O' _chemical_formula_weight 473.48 _chemical_melting_point 252 _symmetry_cell_setting 'monoclinic ' 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' _cell_length_a 8.5460(10) _cell_length_b 17.865(2) _cell_length_c 15.044(2) _cell_angle_alpha 90.00 _cell_angle_beta 98.14(2) _cell_angle_gamma 90.00 _cell_volume 2273.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.38 _exptl_crystal_density_meas 1.36(2) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0430 _refine_ls_wR_factor_obs .0876 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 1.0356(2) .15424(12) .90074(14) .0497(5) Uani d . 1 . C C2 1.1161(2) .19027(12) .84051(14) .0491(5) Uani d . 1 . C C3 1.0395(2) .20339(10) .75329(13) .0442(4) Uani d . 1 . C C4 .8885(2) .18032(10) .72682(12) .0396(4) Uani d . 1 . C C5 .8089(2) .14351(9) .78877(11) .0342(3) Uani d . 1 . C C6 .8803(2) .13095(10) .87656(11) .0378(4) Uani d . 1 . C C7 .7862(2) .09397(12) .93818(12) .0510(5) Uani d . 1 . C C8 .6299(2) .07191(11) .90246(12) .0464(5) Uani d . 1 . C C9 .5689(2) .08604(10) .81560(11) .0361(4) Uani d . 1 . C O10 .65774(13) .12155(7) .75943(7) .0379(3) Uani d . 1 . O O11 .8461(2) .08226(11) 1.01697(9) .0717(5) Uani d . 1 . O C12 .4120(2) .06758(9) .76751(10) .0332(3) Uani d . 1 . C C13 .3702(2) .09349(10) .67906(11) .0380(4) Uani d . 1 . C C14 .2270(2) .07632(9) .63145(10) .0329(3) Uani d . 1 . C C15 .1176(2) .03144(9) .66723(11) .0365(4) Uani d . 1 . C C16 .1547(2) .00685(10) .75438(11) .0370(4) Uani d . 1 . C C17 .3002(2) .02516(10) .80549(10) .0349(4) Uani d . 1 . C O18 .33187(15) .00178(8) .89134(7) .0453(3) Uani d . 1 . O O19 .0598(2) -.03618(8) .79902(8) .0537(4) Uani d . 1 . O C20 -.0947(3) -.05428(15) .7561(2) .0561(5) Uani d . 1 . C S21 .18388(6) .11202(3) .52093(3) .04118(12) Uani d . 1 . S O22 .2341(2) .19090(7) .52664(8) .0469(3) Uani d . 1 . O O23 .2796(2) .07064(8) .46562(9) .0617(4) Uani d . 1 . O O24 .0169(2) .10522(11) .49394(10) .0706(5) Uani d . 1 . O C25 .4292(4) .26414(14) .3105(2) .0741(8) Uani d . 1 . C C26 .3998(4) .2658(2) .2181(2) .0822(9) Uani d . 1 . C C27 .4318(3) .20442(15) .16793(15) .0650(6) Uani d . 1 . C C28 .4845(4) .1406(2) .2123(2) .0768(8) Uani d . 1 . C C29 .5154(3) .13832(14) .3050(2) .0660(6) Uani d . 1 . C C30 .4861(2) .20075(11) .35283(13) .0458(4) Uani d . 1 . C N31 .5183(2) .19901(10) .45163(11) .0472(4) Uani d . 1 . N C32 .4011(5) .2065(2) .0654(2) .1054(11) Uani d . 1 . C O33 .7091(2) .08657(10) .52618(13) .0718(5) Uani d . 1 . O H1 1.075(3) .1381(12) .9586(15) .059 Uiso d . 1 . H H2 1.230(3) .2048(12) .8556(14) .058 Uiso d . 1 . H H3 1.109(2) .2254(11) .7115(13) .053 Uiso d . 1 . H H4 .837(2) .1891(11) .6668(14) .048 Uiso d . 1 . H H8 .550(2) .0455(12) .9416(14) .056 Uiso d . 1 . H H13 .446(2) .1163(11) .6497(13) .046 Uiso d . 1 . H H15 .006(2) .0206(10) .6324(13) .044 Uiso d . 1 . H H18 .251(3) -.0270(12) .9080(14) .055 Uiso d . 1 . H H201 -.157(3) -.0051(14) .7332(15) .066 Uiso d . 1 . H H202 -.094(3) -.0879(13) .7018(16) .066 Uiso d . 1 . H H203 -.146(3) -.0794(13) .8007(16) .066 Uiso d . 1 . H H25 .397(3) .3099(16) .3503(18) .089 Uiso d . 1 . H H26 .364(3) .3161(17) .1909(19) .102 Uiso d . 1 . H H28 .518(3) .1005(16) .1729(19) .091 Uiso d . 1 . H H29 .552(3) .0906(15) .3348(17) .078 Uiso d . 1 . H H311 .589(3) .2410(13) .4780(14) .058 Uiso d . 1 . H H312 .408(3) .1976(12) .4712(14) .058 Uiso d . 1 . H H313 .584(3) .1570(13) .4682(15) .058 Uiso d . 1 . H H321 .4826 .1811 .0399 .120 Uiso d . 1 . H H322 .2941 .1796 .0467 .120 Uiso d . 1 . H H323 .3850 .2589 .0421 .120 Uiso d . 1 . H H331 .695(3) .0356(17) .5322(18) .085 Uiso d . 1 . H H332 .816(4) .0911(15) .5127(18) .085 Uiso d . 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 C1 .0471(11) .0580(12) .0421(10) -.0137(9) .0002(8) .0040(9) C2 .0382(10) .0489(11) .0596(12) -.0128(9) .0049(9) .0000(9) C3 .0520(11) .0377(10) .0461(10) -.0067(8) .0176(9) -.0020(8) C4 .0438(10) .0435(10) .0325(8) -.0039(8) .0094(7) .0017(7) C5 .0365(9) .0310(8) .0343(8) .0012(7) .0023(7) .0001(6) C6 .0370(9) .0406(9) .0349(8) -.0068(7) .0025(7) -.0010(7) C7 .0469(11) .0686(14) .0360(9) -.0141(10) .0011(8) .0107(9) C8 .0422(10) .0578(12) .0362(9) -.0152(9) -.0047(7) .0100(8) C9 .0394(9) .0368(9) .0319(8) -.0017(7) .0049(7) .0013(6) O10 .0357(6) .0487(7) .0289(5) -.0044(5) .0030(4) .0071(5) O11 .0626(10) .1198(15) .0321(7) -.0045(9) .0042(6) .0045(8) C12 .0353(8) .0371(9) .0269(7) .0024(7) .0037(6) .0029(6) C13 .0384(9) .0449(10) .0310(8) -.0066(8) .0059(7) .0088(7) C14 .0379(9) .0333(8) .0257(7) -.0003(7) -.0012(6) .0051(6) C15 .0397(9) .0361(9) .0308(8) -.0010(7) -.0048(7) .0007(7) C16 .0362(9) .0449(10) .0296(8) -.0057(7) .0033(6) -.0001(7) C17 .0381(9) .0382(9) .0269(7) .0029(7) -.0007(6) .0050(6) O18 .0433(7) .0644(9) .0263(6) -.0180(6) -.0013(5) .0141(6) O19 .0528(8) .0694(10) .0366(6) -.0261(7) -.0016(6) .0156(6) C20 .0493(12) .0600(14) .0593(13) -.0156(11) .0084(10) .0045(11) S21 .0463(2) .0459(2) .0289(2) -.0069(2) -.0035(2) .0100(2) O22 .0599(8) .0363(7) .0428(7) .0046(6) .0019(6) .0111(5) O23 .1045(13) .0489(8) .0336(7) .0029(8) .0169(7) .0024(6) O24 .0548(9) .1143(14) .0453(8) .0057(9) .0162(7) .0043(9) C25 .110(2) .0450(12) .0619(14) .0105(14) -.0069(14) .0032(11) C26 .113(2) .0559(15) .067(2) .0086(15) -.022(2) .0109(13) C27 .073(2) .071(2) .0480(12) -.0150(13) -.0001(11) .0010(11) C28 .113(2) .068(2) .0481(13) .025(2) .0063(13) -.0062(11) C29 .092(2) .0527(13) .0521(12) .0132(13) .0081(12) .0004(10) C30 .0478(11) .0453(11) .0444(10) -.0106(9) .0062(8) -.0009(8) N31 .0460(10) .0468(10) .0492(9) -.0103(8) .0081(7) -.0050(8) C32 .156(3) .102(2) .0528(15) -.015(2) -.004(2) .009(2) O33 .0644(11) .0546(10) .0953(13) .0039(9) .0078(9) .0064(9) 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 C1 C2 . 1.373(3) ? C1 C6 . 1.389(3) ? C2 C3 . 1.401(3) ? C3 C4 . 1.359(3) ? C4 C5 . 1.394(2) ? C5 O10 . 1.363(2) ? C5 C6 . 1.392(2) Y C6 C7 . 1.468(2) Y C7 O11 . 1.241(2) Y C7 C8 . 1.423(3) Y C8 C9 . 1.360(2) Y C9 O10 . 1.370(2) Y C9 C12 . 1.468(2) ? C12 C13 . 1.406(2) ? C12 C17 . 1.403(2) ? C13 C14 . 1.363(2) ? C14 C15 . 1.396(2) ? C14 S21 . 1.770(2) Y C15 C16 . 1.376(2) ? C16 O19 . 1.362(2) Y C16 C17 . 1.405(2) ? C17 O18 . 1.348(2) Y O19 C20 . 1.423(2) Y S21 O24 . 1.432(2) Y S21 O23 . 1.450(2) Y S21 O22 . 1.4720(10) Y C25 C30 . 1.355(3) ? C25 C26 . 1.377(4) ? C26 C27 . 1.381(4) ? C27 C28 . 1.365(4) ? C27 C32 . 1.528(3) ? C28 C29 . 1.382(3) ? C29 C30 . 1.370(3) ? C30 N31 . 1.473(2) ?