#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011921.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_2011921 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 499 _journal_page_last 499 _publ_section_title ; Tricoccin R2 ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'Abdul Ajees, A.' 'Sekar, K.' 'Parthasarathy, S.' 'Schenk, H.' 'Epe, B.' 'Mondon, A.' _chemical_name_common 'Tricoccin R2' _chemical_formula_moiety 'C25 H26 O7' _chemical_formula_sum 'C25 H26 O7' _chemical_formula_iupac 'C25 H26 O7' _chemical_formula_weight 438.46 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 22.9390(10) _cell_length_b 6.574(2) _cell_length_c 16.481(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.670(10) _cell_angle_gamma 90.00 _cell_volume 2258.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.289 _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 C1 .5001(2) .3359(8) .1535(2) .0884(13) Uani d . 1 . . C H1 .4821 .4590 .1589 .106 Uiso calc R 1 . . H C2 .5380(3) .3143(15) .1124(3) .138(3) Uani d . 1 . . C H2 .5515 .4171 .0854 .165 Uiso calc R 1 . . H C3 .55499(19) .0986(16) .1168(2) .136(3) Uani d . 1 . . C C4 .51095(12) -.0319(5) .35079(16) .0495(6) Uani d . 1 . . C C5 .51555(12) .1521(4) .29493(16) .0451(6) Uani d . 1 . . C H5 .4918 .2628 .3072 .054 Uiso calc R 1 . . H C6 .58606(12) .2103(6) .34162(16) .0543(7) Uani d . 1 . . C H6A .5919 .3549 .3360 .065 Uiso calc R 1 . . H H6B .6114 .1356 .3170 .065 Uiso calc R 1 . . H C7 .60510(12) .1507(5) .44081(16) .0506(7) Uani d . 1 . . C C8 .66748(11) .2699(4) .58414(15) .0432(6) Uani d . 1 . . C C9 .69709(11) .0774(4) .56993(15) .0453(6) Uani d . 1 . . C H9 .6873 -.0349 .6013 .054 Uiso calc R 1 . . H C10 .48957(12) .1400(5) .19060(16) .0529(7) Uani d . 1 . . C C11 .76878(11) .0952(5) .60159(16) .0517(7) Uani d . 1 . . C H11A .7789 .2061 .5709 .062 Uiso calc R 1 . . H H11B .7859 -.0296 .5888 .062 Uiso calc R 1 . . H C12 .79923(11) .1359(5) .70458(16) .0516(7) Uani d . 1 . . C H12A .7954 .0136 .7349 .062 Uiso calc R 1 . . H H12B .8446 .1639 .7240 .062 Uiso calc R 1 . . H C13 .76875(11) .3117(5) .73265(16) .0465(6) Uani d . 1 . . C C14 .70042(11) .3743(4) .67166(16) .0431(6) Uani d . 1 . . C C15 .66908(13) .4280(4) .73307(17) .0493(6) Uani d . 1 . . C O16 .71301(9) .4229(4) .82068(12) .0587(5) Uani d . 1 . . O C17 .77399(12) .3345(5) .82997(16) .0507(6) Uani d . 1 . . C H17 .8085 .4311 .8623 .061 Uiso calc R 1 . . H C18 .75748(14) .5110(5) .6846(2) .0596(7) Uani d . 1 . . C H18A .7700 .5225 .6354 .072 Uiso calc R 1 . . H H18B .7630 .6341 .7195 .072 Uiso calc R 1 . . H C19 .42104(14) .0723(7) .14383(18) .0683(9) Uani d . 1 . . C H19A .4078 .0792 .0804 .102 Uiso calc R 1 . . H H19B .3943 .1595 .1605 .102 Uiso calc R 1 . . H H19C .4172 -.0652 .1606 .102 Uiso calc R 1 . . H C20 .78499(13) .1459(5) .88397(16) .0528(7) Uani d . 1 . . C C21 .74541(17) -.0300(6) .8694(2) .0687(8) Uani d . 1 . . C H21 .7064 -.0541 .8211 .082 Uiso calc R 1 . . H C22 .83659(18) .1101(6) .9619(2) .0756(10) Uani d . 1 . . C H22 .8707 .2000 .9880 .091 Uiso calc R 1 . . H O24 .83239(17) -.0739(5) .99729(18) .0999(10) Uani d . 1 . . O C23 .7759(2) -.1549(7) .9400(3) .0874(12) Uani d . 1 . . C H23 .7601 -.2800 .9479 .105 Uiso calc R 1 . . H O25 .61416(9) .4682(4) .71455(14) .0655(6) Uani d . 1 . . O O26 .66502(8) .0429(4) .47372(11) .0558(5) Uani d . 1 . . O O27 .55533(8) .0248(4) .44137(11) .0595(6) Uani d . 1 . . O C28 .44694(13) -.0560(6) .3563(2) .0662(8) Uani d . 1 . . C H28A .4516 -.1489 .4036 .099 Uiso calc R 1 . . H H28B .4158 -.1082 .3007 .099 Uiso calc R 1 . . H H28C .4330 .0738 .3682 .099 Uiso calc R 1 . . H C29 .5324(2) -.2330(6) .3265(3) .0832(11) Uani d . 1 . . C H29A .5747 -.2179 .3286 .125 Uiso calc R 1 . . H H29B .5031 -.2720 .2673 .125 Uiso calc R 1 . . H H29C .5330 -.3359 .3681 .125 Uiso calc R 1 . . H C30 .61627(12) .3144(5) .50991(16) .0512(7) Uani d . 1 . . C H30 .5909 .4297 .5017 .061 Uiso calc R 1 . . H O31 .52773(10) -.0018(5) .16438(13) .0861(9) Uani d . 1 . . O O32 .58593(15) .0036(14) .08401(18) .219(4) Uani d . 1 . . O 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 .098(3) .100(3) .0397(16) -.021(2) .0024(17) .0130(19) C2 .090(3) .257(9) .047(2) -.057(5) .009(2) .037(4) C3 .056(2) .315(11) .0362(17) .033(4) .0190(14) .017(4) C4 .0511(13) .0536(16) .0412(12) .0019(13) .0167(11) -.0039(12) C5 .0413(12) .0560(16) .0351(12) .0055(12) .0130(10) -.0039(11) C6 .0451(13) .076(2) .0357(12) -.0020(14) .0111(10) .0050(13) C7 .0429(12) .0677(19) .0373(12) .0046(13) .0130(10) .0030(13) C8 .0417(11) .0492(15) .0380(12) .0029(11) .0160(10) .0047(11) C9 .0441(12) .0532(16) .0335(11) .0063(12) .0110(10) .0024(11) C10 .0482(13) .071(2) .0347(12) .0096(14) .0128(10) -.0019(13) C11 .0433(12) .0691(19) .0422(12) .0093(13) .0174(10) .0024(13) C12 .0365(11) .0706(19) .0441(12) .0059(13) .0132(10) .0039(14) C13 .0392(11) .0554(16) .0398(12) -.0049(11) .0114(10) .0011(12) C14 .0412(11) .0427(14) .0424(12) -.0001(10) .0144(10) .0031(11) C15 .0547(14) .0418(14) .0486(13) .0029(12) .0186(11) -.0009(12) O16 .0614(11) .0674(14) .0441(9) .0082(10) .0188(8) -.0053(10) C17 .0443(12) .0588(17) .0410(13) -.0051(12) .0098(10) -.0067(12) C18 .0637(16) .0551(18) .0582(16) -.0135(15) .0235(13) .0033(14) C19 .0568(15) .095(3) .0409(13) .0041(17) .0088(11) -.0081(16) C20 .0542(14) .0654(18) .0383(12) .0036(14) .0188(11) -.0014(13) C21 .0706(18) .073(2) .0688(19) -.0051(18) .0352(16) .0017(18) C22 .082(2) .079(3) .0464(16) .007(2) .0073(15) .0028(17) O24 .135(2) .091(2) .0618(14) .025(2) .0296(15) .0204(15) C23 .131(4) .067(2) .091(3) .007(2) .072(3) .014(2) O25 .0542(11) .0703(14) .0711(13) .0134(11) .0251(9) -.0040(12) O26 .0495(9) .0735(14) .0363(8) .0124(10) .0099(7) -.0062(9) O27 .0553(10) .0818(15) .0365(8) -.0099(11) .0144(8) .0048(10) C28 .0594(16) .082(2) .0561(16) -.0122(17) .0236(13) -.0050(18) C29 .111(3) .062(2) .078(2) .028(2) .041(2) .0074(19) C30 .0467(13) .0605(18) .0420(13) .0115(13) .0142(10) .0068(13) O31 .0720(13) .142(3) .0431(10) .0408(16) .0228(10) -.0083(14) O32 .100(2) .500(12) .0690(16) .110(5) .0482(16) .015(4) 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 . 1.312(7) ? C1 C10 . 1.488(5) ? C2 C3 . 1.464(11) ? C3 O32 . 1.228(7) ? C3 O31 . 1.360(7) ? C4 O27 . 1.461(3) ? C4 C28 . 1.517(4) ? C4 C29 . 1.522(5) ? C4 C5 . 1.550(4) ? C5 C6 . 1.522(4) ? C5 C10 . 1.569(3) ? C6 C7 . 1.556(3) ? C7 O27 . 1.413(3) ? C7 O26 . 1.437(3) ? C7 C30 . 1.509(4) ? C8 C30 . 1.328(3) ? C8 C14 . 1.487(3) ? C8 C9 . 1.500(4) ? C9 O26 . 1.461(3) ? C9 C11 . 1.508(3) ? C10 O31 . 1.462(4) ? C10 C19 . 1.501(4) ? C11 C12 . 1.566(3) ? C12 C13 . 1.520(4) ? C13 C18 . 1.497(4) ? C13 C14 . 1.523(3) ? C13 C17 . 1.565(3) ? C14 C15 . 1.508(4) ? C14 C18 . 1.527(4) ? C15 O25 . 1.195(3) ? C15 O16 . 1.374(3) ? O16 C17 . 1.463(3) ? C17 C20 . 1.485(4) ? C20 C22 . 1.355(4) ? C20 C21 . 1.427(5) ? C21 C23 . 1.355(5) ? C22 O24 . 1.364(5) ? O24 C23 . 1.354(6) ? _cod_database_code 2011921