#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010686.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_2010686 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 197 _journal_page_last 198 _publ_section_title ; Tylophorine B benzene solvate ; loop_ _publ_author_name 'Wang, Qiguang' 'Xie, Liang' 'Zhai, Jianjun' _chemical_name_common 'tylophorine-B benzene solvate' _chemical_formula_moiety 'C23 H25 N O3, C6 H6' _chemical_formula_sum 'C29 H31 N O3' _chemical_formula_iupac 'C23 H25 N O3, C6 H6' _chemical_formula_weight 441.55 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 5.3930(10) _cell_length_b 9.130(2) _cell_length_c 11.963(2) _cell_angle_alpha 92.67(3) _cell_angle_beta 95.02(3) _cell_angle_gamma 100.45(3) _cell_volume 575.8(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.273 _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 .0884(6) .9618(4) .2243(2) .0576(8) Uani d . 1 . . O O2 -.3198(6) .8107(3) .1176(2) .0537(8) Uani d . 1 . . O O3 -.4947(6) .8094(4) -.4897(3) .0570(8) Uani d . 1 . . O N1 .6663(6) 1.4005(3) -.2286(3) .0389(7) Uani d . 1 . . N C1 .1242(6) 1.0782(4) -.3012(3) .0361(8) Uani d . 1 . . C C2 .0864(7) 1.0732(5) -.4199(3) .0440(9) Uani d . 1 . . C H2 .2087 1.1382 -.4733 .042(11) Uiso d R 1 . . H C3 -.1181(8) .9848(5) -.4798(3) .0484(10) Uani d . 1 . . C H3 -.1238 .9707 -.5563 .037(10) Uiso d R 1 . . H C4 -.2998(7) .8934(4) -.4224(3) .0425(9) Uani d . 1 . . C C5 -.2660(7) .8914(4) -.3081(3) .0413(9) Uani d . 1 . . C H5 -.3754 .8328 -.2787 .028(9) Uiso d R 1 . . H C6 -.0535(7) .9817(4) -.2456(3) .0343(8) Uani d . 1 . . C C7 -.0160(6) .9817(4) -.1238(3) .0361(8) Uani d . 1 . . C C8 -.1953(7) .8936(4) -.0623(3) .0386(9) Uani d . 1 . . C H8 -.3342 .8323 -.1118 .056(13) Uiso d R 1 . . H C9 -.1579(7) .8929(4) .0520(3) .0413(9) Uani d . 1 . . C C10 .0664(7) .9794(4) .1118(3) .0391(9) Uani d . 1 . . C C11 .2314(7) 1.0672(4) .0527(3) .0402(9) Uani d . 1 . . C H11 .3717 1.1390 .1093 .078(17) Uiso d R 1 . . H C12 .1976(6) 1.0718(4) -.0656(3) .0341(8) Uani d . 1 . . C C13 .3750(7) 1.1698(4) -.1244(3) .0356(8) Uani d . 1 . . C C14 .6031(7) 1.2683(4) -.0584(3) .0376(8) Uani d . 1 . . C H14B .5432 1.3594 -.0003 .041(10) Uiso d R 1 . . H H14A .6682 1.2207 -.0003 .044(11) Uiso d R 1 . . H C15 .7922(6) 1.3379(4) -.1342(3) .0380(8) Uani d . 1 . . C H15 .8994 1.2683 -.1574 .090(19) Uiso d R 1 . . H C16 .9925(7) 1.4726(4) -.0826(4) .0468(10) Uani d . 1 . . C H16B .9165 1.5272 -.0291 .031(9) Uiso d R 1 . . H H16A 1.1255 1.4159 -.0291 .068(14) Uiso d R 1 . . H C17 1.0685(8) 1.5581(5) -.1848(5) .0561(11) Uani d . 1 . . C H17B 1.2515 1.5267 -.1943 .042(10) Uiso d R 1 . . H H17A 1.0425 1.6654 -.1670 .083(17) Uiso d R 1 . . H C18 .8754(8) 1.4872(5) -.2824(4) .0506(10) Uani d . 1 . . C H18B .9556 1.4151 -.3349 .085(18) Uiso d R 1 . . H H18A .8306 1.5538 -.3349 .048(11) Uiso d R 1 . . H C19 .5085(7) 1.2830(5) -.3023(4) .0431(9) Uani d . 1 . . C H19B .4175 1.3316 -.3614 .043(10) Uiso d R 1 . . H H19A .5836 1.2203 -.3614 .069(15) Uiso d R 1 . . H C20 .3342(6) 1.1751(4) -.2383(3) .0341(8) Uani d . 1 . . C C21 .3250(10) 1.0213(8) .2835(4) .0719(15) Uani d . 1 . . C H21C .4992 .9707 .2498 .073(15) Uiso d R 1 . . H H21B .3312 1.0273 .3592 .11(2) Uiso d R 1 . . H H21A .3494 1.1252 .2697 .17(5) Uiso d R 1 . . H C22 -.5297(9) .7136(5) .0623(4) .0580(12) Uani d . 1 . . C H22C -.6232 .7503 .0002 .09(2) Uiso d R 1 . . H H22B -.4982 .6390 .0002 .079(17) Uiso d R 1 . . H H22A -.6293 .6596 .1133 .13(3) Uiso d R 1 . . H C23 -.6888(9) .7183(6) -.4352(5) .0604(12) Uani d . 1 . . C H23C -.5871 .6380 -.3910 .058(13) Uiso d R 1 . . H H23B -.7961 .7767 -.3910 .076(17) Uiso d R 1 . . H H23A -.8371 .6927 -.4731 .071(16) Uiso d R 1 . . H C24 .9273(12) .3092(5) .3246(5) .120(3) Uiso d G 1 . . C H24 .9819 .2183 .3249 .144 Uiso calc R 1 . . H C25 .7650(12) .3429(6) .4021(5) .102(2) Uiso d G 1 . . C H25 .7111 .2745 .4542 .123 Uiso calc R 1 . . H C26 .6834(10) .4788(6) .4017(4) .108(2) Uiso d G 1 . . C H26 .5749 .5014 .4536 .130 Uiso calc R 1 . . H C27 .7640(11) .5811(5) .3239(5) .108(2) Uiso d G 1 . . C H27 .7094 .6720 .3236 .130 Uiso calc R 1 . . H C28 .9263(13) .5474(6) .2464(5) .128(3) Uiso d G 1 . . C H28 .9802 .6158 .1943 .153 Uiso calc R 1 . . H C29 1.0079(12) .4115(7) .2468(5) .134(3) Uiso d G 1 . . C H29 1.1165 .3890 .1949 .160 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 .0506(17) .0754(19) .0402(14) -.0072(15) .0018(13) .0164(13) O2 .0478(17) .0615(18) .0478(15) -.0077(14) .0129(13) .0175(13) O3 .0468(16) .067(2) .0481(15) -.0104(14) -.0036(13) .0069(13) N1 .0283(14) .0322(14) .0572(17) .0037(11) .0082(13) .0124(12) C1 .0318(19) .0352(17) .0423(19) .0054(15) .0092(15) .0069(14) C2 .041(2) .050(2) .0407(19) .0034(17) .0096(16) .0051(15) C3 .054(2) .052(2) .0355(17) -.0023(19) .0069(17) .0083(16) C4 .037(2) .045(2) .0429(19) .0034(17) .0010(16) .0004(16) C5 .039(2) .0389(19) .0445(19) -.0011(17) .0075(16) .0108(15) C6 .0315(18) .0331(17) .0382(16) .0055(14) .0040(14) .0026(13) C7 .0323(19) .0339(18) .0443(19) .0069(15) .0095(16) .0130(14) C8 .0343(19) .0356(18) .044(2) .0003(16) .0074(16) .0066(15) C9 .038(2) .0362(18) .049(2) -.0008(16) .0136(17) .0107(15) C10 .0331(18) .045(2) .0379(18) .0035(16) .0001(15) .0062(15) C11 .0335(19) .0397(19) .0430(19) -.0029(16) .0002(16) .0029(15) C12 .0265(17) .0343(17) .0412(18) .0056(15) .0012(15) .0034(14) C13 .0320(19) .0300(16) .0451(19) .0043(15) .0072(15) .0056(14) C14 .0267(17) .0415(18) .0427(19) .0016(15) .0005(15) .0064(14) C15 .0274(17) .0333(16) .0515(19) .0010(14) .0028(15) .0050(14) C16 .0281(17) .0402(19) .067(2) -.0067(15) .0026(17) .0060(18) C17 .041(2) .041(2) .085(3) -.0027(17) .015(2) .014(2) C18 .041(2) .045(2) .063(2) -.0044(18) .0109(18) .0150(18) C19 .0353(19) .046(2) .0479(19) .0009(16) .0121(16) .0124(15) C20 .0259(16) .0310(16) .0445(18) .0015(14) .0062(14) .0039(14) C21 .062(3) .104(4) .043(2) .001(3) -.003(2) .002(2) C22 .049(2) .054(2) .066(3) -.013(2) .015(2) .016(2) C23 .042(2) .058(2) .071(3) -.013(2) -.004(2) .004(2) 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 C10 . 1.361(5) ? O1 C21 . 1.407(5) ? O2 C9 . 1.370(4) ? O2 C22 . 1.399(5) ? O3 C4 . 1.357(5) ? O3 C23 . 1.437(5) ? N1 C19 . 1.450(5) ? N1 C15 . 1.459(5) ? N1 C18 . 1.470(5) ? C1 C6 . 1.414(5) ? C1 C2 . 1.414(5) ? C1 C20 . 1.434(5) ? C2 C3 . 1.366(6) ? C3 C4 . 1.415(5) ? C4 C5 . 1.364(6) ? C5 C6 . 1.415(5) ? C6 C7 . 1.453(5) ? C7 C12 . 1.397(5) ? C7 C8 . 1.422(5) ? C8 C9 . 1.365(6) ? C9 C10 . 1.431(5) ? C10 C11 . 1.356(6) ? C11 C12 . 1.415(5) ? C12 C13 . 1.441(5) ? C13 C20 . 1.366(5) ? C13 C14 . 1.520(5) ? C14 C15 . 1.499(5) ? C15 C16 . 1.547(5) ? C16 C17 . 1.528(6) ? C17 C18 . 1.529(7) ? C19 C20 . 1.516(5) ? C24 C25 . 1.3900 ? C24 C29 . 1.3900 ? C25 C26 . 1.3900 ? C26 C27 . 1.3900 ? C27 C28 . 1.3900 ? C28 C29 . 1.3900 ? _cod_database_code 2010686