#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101325.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_2101325 loop_ _publ_author_name 'Prang\'e, T.' 'Neuman, A.' 'Milat, M.-L.' 'Blein, J. P.' _publ_section_title ; The yellow toxins produced by Cercospora beticola. V. Structure of beticolins 2 and 4 ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 308 _journal_page_last 314 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C31 H23 Cl O13' _chemical_formula_weight 638.97 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_formula_units_Z 4 _cell_length_a 20.230(6) _cell_length_b 18.921(5) _cell_length_c 8.205(3) _cell_volume 3140.6 _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 1.546 _exptl_crystal_density_diffrn 1.352 _exptl_crystal_F_000 1320 _[local]_cod_data_source_file pa0299.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) -.0070(2) .4671(3) .0998(7) .0027(4) C(2) -.0788(3) .4611(4) .0960(10) .0026(6) C(3) -.1044(3) .5322(4) .1572(11) 28(7) O(3) -.0774(3) .5478(3) .3134(8) .0040(5) C(4) -.1802(4) .5284(5) .1777(13) .0039(8) C(5) -.2002(4) .4721(5) .2991(13) .0041(9) C(6) -.1608(3) .4067(4) .2880(10) .0028(6) O(6) -.1843(3) .3525(3) .3716(7) .0035(5) C(7) -.1027(3) .4006(4) .2025(9) .0022(6) C(8) -.0638(4) .3373(4) .2147(10) .0031(7) O(8) -.0851(3) .2828(3) .2804(8) .0044(6) C(9) .0047(3) .3413(4) .1550(11) .0030(7) C(10) .0469(3) .2831(4) .1630(10) .0028(6) O(10) .0263(3) .2207(3) .2155(9) .0044(6) C(11) .1131(3) .2885(4) .1128(10) .0030(7) C(12) .1381(3) .3540(4) .0620(9) .0025(6) C(13) .0959(3) .4124(4) .0572(10) .0031(7) C(14) .0297(3) .4073(4) .1026(9) .0020(6) C(15) -.0966(4) .4512(4) -.0877(10) .0032(7) O(15) -.1175(5) .4980(4) -.1683(9) .0086(9) C(16) .2086(3) .3682(4) .0033(11) .0029(7) O(16) -.0860(5) .3883(4) -.1356(9) .0080(10) C(17) -.1026(10) .3719(7) -.3059(13) .013(2) C(1') .3245(4) .3414(4) -.0337(9) .0027(7) O(1') .3301(3) .3551(3) -.1819(7) .0044(6) C(2') .3772(3) .3580(4) .0791(9) .0026(6) C(3') .4329(4) .3961(4) .0264(10) .0032(7) O(3') .4400(3) .4169(4) -.1291(7) .0042(6) C(4') .4824(4) .4129(4) .1383(11) .0034(7) C(5') .4779(4) .3939(5) .2951(11) .0042(8) C(6') .4239(4) .3543(4) .3516(11) .0036(7) O(6') .4240(3) .3385(3) .5135(8) .0049(6) C(7') .3724(3) .3383(4) .2482(9) .0027(6) C(8') .3145(4) .2976(4) .3029(9) .0028(6) O(8') .3123(3) .2774(3) .4517(7) .0041(5) C(9') .2628(3) .2820(4) .1972(9) .0026(6) C(10') .2112(4) .2386(4) .2469(10) .0030(7) O(10') .2061(3) .2127(3) .3918(7) .0039(5) C(11') .1573(4) .2225(4) .1290(11) .0030(7) C(12') .1855(4) .2046(4) -.0397(12) .0039(8) C(13') .2399(4) .2475(4) -.0913(10) .0031(7) O(13') .2532(3) .1763(3) -.0341(8) .0047(6) C(14') .2604(3) .3074(4) .0224(10) .0028(6) C(15') .1405(5) .1670(6) -.1571(13) .0053(10) Cl(13) .12460(10) .49480(10) .0005(4) .0052(2) H(3) -.098 .566 .042 .028 HO(3) -.052 .548 .411 .040 H(41) -.201 .531 .069 .039 H(42) -.200 .573 .231 .039 H(51) -.242 .454 .238 .041 H(52) -.215 .495 .395 .041 HO(6) -.158 .307 .382 .035 H(10) -.013 .211 .288 .044 H(171) -.086 .327 -.360 .125 H(172) -.077 .409 -.378 .125 H(173) -.145 .374 -.339 .125 H(03') .408 .409 -.219 .042 H(4') .524 .440 .105 .034 H(5') .519 .408 .363 .042 HO(6') .386 .319 .586 .049 H(11') .137 .174 .146 .030 H(13') .248 .260 -.215 .031 H(161) .206 .381 -.121 .02 H(162) .226 .412 .057 .029 H(15'1) .095 .187 -.156 .053 H(15'2) .134 .116 -.117 .053 H(15'3) .155 .163 -.274 .053 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(2) 1.456(6) O(1) C(14) 1.353(7) C(2) C(3) 1.527(10) C(2) C(7) 1.519(9) C(2) C(15) 1.562(10) C(3) O(3) 1.424(9) C(3) C(4) 1.546(9) C(4) C(5) 1.513(12) C(5) C(6) 1.474(11) C(6) O(6) 1.322(10) C(6) C(7) 1.374(9) C(7) C(8) 1.436(10) C(8) O(8) 1.241(9) C(8) C(9) 1.471(8) C(9) C(10) 1.396(8) C(9) C(14) 1.415(9) C(10) O(10) 1.324(8) C(10) C(11) 1.404(8) C(11) C(12) 1.402(8) C(11) C(11') 1.543(9) C(12) C(13) 1.397(8) C(12) C(16) 1.530(8) C(13) C(14) 1.394(8) C(13) Cl(13) 1.726(8) C(15) O(15) 1.184(9) C(15) O(16) 1.271(10) C(17) O(16) 1.470(12) C(1') O(1') 1.248(8) C(1') C(2') 1.446(8) C(1') C(14') 1.520(9) C(2') C(3') 1.405(9) C(2') C(7') 1.440(9) C(3') O(3') 1.343(9) C(3') C(4') 1.396(10) C(4') C(5') 1.339(12) C(5') C(6') 1.404(10) C(6') O(6') 1.362(10) C(6') C(7') 1.377(9) C(7') C(8') 1.472(9) C(8') O(8') 1.280(9) C(8') C(9') 1.390(9) C(9') C(10') 1.391(8) C(9') C(14') 1.513(9) C(10') O(10') 1.290(9) C(10') C(11') 1.488(10) C(11') C(12') 1.534(11) C(12') O(13') 1.471(9) C(12') C(13') 1.430(9) C(12') C(15') 1.504(12) O(13') C(13') 1.451(9) C(13') C(14') 1.526(9) C(14') C(16) 1.565(9) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) O(1) C(14) 118.8(4) O(1) C(2) C(3) 105.2(5) O(1) C(2) C(7) 111.4(5) O(1) C(2) C(15) 105.1(5) C(3) C(2) C(7) 111.6(5) C(3) C(2) C(15) 110.2(5) C(7) C(2) C(15) 113.0(5) C(2) C(3) O(3) 110.3(5) C(2) C(3) C(4) 109.3(5) O(3) C(3) C(4) 107.0(5) C(3) C(4) C(5) 111.7(6) C(4) C(5) C(6) 114.0(6) C(5) C(6) O(6) 115.1(6) C(5) C(6) C(7) 124.4(6) O(6) C(6) C(7) 120.5(6) C(2) C(7) C(6) 120.2(5) C(2) C(7) C(8) 119.6(5) C(6) C(7) C(8) 120.2(6) C(7) C(8) O(8) 122.2(6) C(7) C(8) C(9) 116.8(6) O(8) C(8) C(9) 120.9(6) C(8) C(9) C(10) 121.4(6) C(8) C(9) C(14) 118.9(5) C(10) C(9) C(14) 119.5(6) C(9) C(10) O(10) 121.7(6) C(9) C(10) C(11) 120.8(6) O(10) C(10) C(11) 117.5(6) C(10) C(11) C(12) 119.7(6) C(10) C(11) C(11') 117.9(6) C(12) C(11) C(11') 122.2(6) C(11) C(12) C(13) 119.2(6) C(11) C(12) C(16) 125.8(6) C(13) C(12) C(16) 115.0(5) C(12) C(13) C(14) 121.7(6) C(12) C(13) Cl(13) 121.1(5) C(14) C(13) Cl(13) 117.2(5) O(1) C(14) C(9) 123.2(5) O(1) C(14) C(13) 117.7(5) C(9) C(14) C(13) 119.1(5) C(2) C(15) O(15) 122.1(7) C(2) C(15) O(16) 111.8(6) O(15) C(15) O(16) 126.0(8) C(15) O(16) C(17) 116.9(9) O(1') C(1') C(2') 120.8(6) O(1') C(1') C(14') 117.4(6) C(2') C(1') C(14') 121.8(5) C(1') C(2') C(3') 120.3(6) C(1') C(2') C(7') 120.7(5) C(3') C(2') C(7') 118.9(6) C(2') C(3') O(3') 121.9(6) C(2') C(3') C(4') 119.3(6) O(3') C(3') C(4') 118.8(6) C(3') C(4') C(5') 121.5(7) C(4') C(5') C(6') 120.9(7) C(5') C(6') O(6') 116.0(6) C(5') C(6') C(7') 120.2(6) O(6') C(6') C(7') 123.6(6) C(2') C(7') C(6') 119.0(6) C(2') C(7') C(8') 118.9(5) C(6') C(7') C(8') 121.9(6) C(7') C(8') O(8') 118.3(5) C(7') C(8') C(9') 121.3(5) O(8') C(8') C(9') 120.4(6) C(8') C(9') C(10') 120.5(6) C(8') C(9') C(14') 123.2(5) C(10') C(9') C(14') 116.2(5) C(9') C(10') O(10') 123.7(6) C(9') C(10') C(11') 118.7(6) O(10') C(10') C(11') 117.6(6) C(11) C(11') C(10') 108.4(5) C(11) C(11') C(12') 108.4(5) C(10') C(11') C(12') 111.1(5) C(11') C(12') O(13') 113.4(6) C(11') C(12') C(13') 115.3(6) C(11') C(12') C(15') 117.2(6) O(13') C(12') C(13') 60.0(5) O(13') C(12') C(15') 114.3(6) C(13') C(12') C(15') 122.9(7) C(12') O(13') C(13') 58.6(4) C(12') C(13') O(13') 61.4(4) C(12') C(13') C(14') 116.7(6) O(13') C(13') C(14') 116.2(5) C(1') C(14') C(9') 113.2(5) C(1') C(14') C(13') 111.2(5) C(1') C(14') C(16) 103.3(5) C(9') C(14') C(13') 110.6(5) C(9') C(14') C(16) 110.5(5) C(13') C(14') C(16) 107.6(5) C(12) C(16) C(14') 117.6(5)