#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100226.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_2100226 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 335 _journal_page_last 345 _chemical_formula_moiety 'C20 H24 O8 S1' _chemical_formula_sum 'C20 H24 O8 S' _chemical_formula_weight 424.45 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.7886(2) _cell_length_b 15.3454(3) _cell_length_c 15.4972(4) _cell_angle_alpha 90 _cell_angle_beta 106.2770 _cell_angle_gamma 90 _cell_volume 2006.25(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.405 _diffrn_ambient_temperature 150(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 0.7995(2) 0.34436(11) 0.49995(11) 0.0218(4) Uani d . 1 . . C C2 0.9578(2) 0.36152(11) 0.54564(12) 0.0226(4) Uani d . 1 . . C C3 1.0768(2) 0.30216(11) 0.54148(12) 0.0238(4) Uani d . 1 . . C C4 1.0359(2) 0.22407(11) 0.49598(12) 0.0241(4) Uani d . 1 . . C C4A 0.8777(2) 0.20595(11) 0.45292(11) 0.0222(4) Uani d . 1 . . C C5 0.8376(2) 0.11862(11) 0.40784(13) 0.0245(4) Uani d . 1 . . C C7 0.6126(2) 0.11438(12) 0.50394(12) 0.0240(4) Uani d . 1 . . C C7A 0.5201(2) 0.16875(11) 0.42681(12) 0.0233(4) Uani d . 1 . . C C8 0.3672(2) 0.14309(12) 0.37870(13) 0.0269(4) Uani d . 1 . . C C9 0.2787(2) 0.19511(12) 0.30995(13) 0.0305(4) Uani d . 1 . . C C010 0.7574(2) 0.26612(11) 0.45174(12) 0.0225(4) Uani d . 1 . . C C10 0.3419(2) 0.27306(12) 0.28921(12) 0.0287(4) Uani d . 1 . . C C11 0.4969(2) 0.29688(11) 0.33510(12) 0.0254(4) Uani d . 1 . . C C11A 0.5891(2) 0.24470(11) 0.40486(12) 0.0234(4) Uani d . 1 . . C C12 0.6937(3) 0.48870(12) 0.47979(15) 0.0315(4) Uani d . 1 . . C C13 1.0371(5) 0.42582(19) 0.68788(16) 0.0565(8) Uani d . 1 . . C C14 1.3515(3) 0.27458(17) 0.5670(2) 0.0456(6) Uani d . 1 . . C C15 0.0835(3) 0.08715(15) 0.24673(16) 0.0404(5) Uani d . 1 . . C C16 0.1442(3) 0.37914(16) 0.25046(17) 0.0453(6) Uani d . 1 . . C C17 0.6114(3) 0.36332(18) 0.23188(17) 0.0478(6) Uani d . 1 . . C O1 0.68036(14) 0.39925(7) 0.50612(8) 0.0256(3) Uani d . 1 . . O O2 0.99568(15) 0.43757(8) 0.59425(8) 0.0286(3) Uani d . 1 . . O O3 1.22822(14) 0.32560(8) 0.58625(9) 0.0305(3) Uani d . 1 . . O O6A 0.86896(15) 0.01927(8) 0.55267(9) 0.0320(3) Uani d . 1 . . O O6B 0.66782(16) -0.02143(8) 0.41224(9) 0.0344(3) Uani d . 1 . . O O9 0.12642(17) 0.17617(9) 0.26091(11) 0.0463(4) Uani d . 1 . . O O10 0.25441(16) 0.32601(9) 0.22129(9) 0.0362(3) Uani d . 1 . . O O11 0.56027(16) 0.37245(8) 0.31174(9) 0.0318(3) Uani d . 1 . . O S6 0.75182(5) 0.04630(3) 0.47175(3) 0.02502(14) Uani d . 1 . . S H4 1.118(2) 0.1820(12) 0.4945(13) 0.025(5) Uiso d . 1 . . H H5A 0.757(2) 0.1224(12) 0.3486(14) 0.026(5) Uiso d . 1 . . H H5B 0.926(3) 0.0871(13) 0.4014(13) 0.030(5) Uiso d . 1 . . H H7A 0.543(2) 0.0736(13) 0.5257(13) 0.027(5) Uiso d . 1 . . H H7B 0.671(2) 0.1491(13) 0.5517(14) 0.029(5) Uiso d . 1 . . H H8 0.322(3) 0.0888(14) 0.3948(15) 0.039(6) Uiso d . 1 . . H H12A 0.585(4) 0.5101(18) 0.4482(19) 0.071(8) Uiso d . 1 . . H H12B 0.732(3) 0.5230(18) 0.533(2) 0.069(8) Uiso d . 1 . . H H12C 0.764(3) 0.4942(17) 0.4404(18) 0.061(8) Uiso d . 1 . . H H13A 0.946(4) 0.408(2) 0.699(2) 0.081(12) Uiso d . 1 . . H H13B 1.061(3) 0.4816(17) 0.7175(16) 0.051(7) Uiso d . 1 . . H H13C 1.122(5) 0.379(2) 0.709(3) 0.111(13) Uiso d . 1 . . H H14A 1.351(3) 0.2169(17) 0.5937(17) 0.051(7) Uiso d . 1 . . H H14B 1.449(3) 0.3019(16) 0.5963(17) 0.050(7) Uiso d . 1 . . H H14C 1.334(3) 0.2751(15) 0.4961(19) 0.051(7) Uiso d . 1 . . H H15A 0.155(4) 0.0632(19) 0.210(2) 0.077(9) Uiso d . 1 . . H H15B -0.028(3) 0.0859(14) 0.2125(15) 0.043(6) Uiso d . 1 . . H H15C 0.091(3) 0.0574(17) 0.3031(19) 0.061(8) Uiso d . 1 . . H H16A 0.061(4) 0.342(2) 0.273(2) 0.080(10) Uiso d . 1 . . H H16B 0.087(3) 0.4181(16) 0.1982(18) 0.054(7) Uiso d . 1 . . H H16C 0.198(3) 0.4162(17) 0.3017(18) 0.054(7) Uiso d . 1 . . H H17A 0.697(3) 0.3171(19) 0.2422(19) 0.068(8) Uiso d . 1 . . H H17B 0.521(4) 0.341(2) 0.181(2) 0.080(10) Uiso d . 1 . . H H17C 0.659(3) 0.4188(19) 0.2214(18) 0.065(8) 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 0.0217(8) 0.0216(8) 0.0226(9) 0.0040(7) 0.0068(7) 0.0048(7) C2 0.0253(9) 0.0202(8) 0.0221(9) -0.0011(7) 0.0062(7) 0.0002(7) C3 0.0206(9) 0.0255(9) 0.0230(9) -0.0009(7) 0.0025(7) -0.0004(7) C4 0.0215(9) 0.0247(9) 0.0254(9) 0.0042(7) 0.0053(7) 0.0004(7) C4A 0.0217(9) 0.0229(8) 0.0199(9) 0.0010(7) 0.0022(7) 0.0001(7) C5 0.0224(9) 0.0231(9) 0.0258(10) 0.0022(7) 0.0031(8) -0.0020(7) C7 0.0208(9) 0.0240(9) 0.0251(9) 0.0007(7) 0.0028(8) -0.0003(7) C7A 0.0209(9) 0.0235(8) 0.0235(9) 0.0039(7) 0.0030(7) -0.0026(7) C8 0.0216(9) 0.0265(9) 0.0303(10) 0.0009(7) 0.0036(8) -0.0030(8) C9 0.0223(9) 0.0334(10) 0.0301(10) 0.0039(8) -0.0019(8) -0.0079(8) C010 0.0214(9) 0.0231(8) 0.0213(9) 0.0019(7) 0.0030(7) 0.0038(7) C10 0.0275(10) 0.0328(10) 0.0210(9) 0.0094(8) -0.0012(8) -0.0018(7) C11 0.0274(9) 0.0236(9) 0.0242(9) 0.0046(7) 0.0057(8) -0.0009(7) C11A 0.0209(8) 0.0247(9) 0.0225(9) 0.0036(7) 0.0026(7) -0.0031(7) C12 0.0347(11) 0.0210(9) 0.0378(12) 0.0045(8) 0.0082(10) 0.0051(8) C13 0.096(2) 0.0431(14) 0.0278(12) 0.0129(15) 0.0129(14) -0.0085(10) C14 0.0190(10) 0.0484(14) 0.0636(17) 0.0026(10) 0.0020(10) -0.0235(13) C15 0.0336(12) 0.0444(13) 0.0354(12) -0.0108(10) -0.0032(10) 0.0043(10) C16 0.0464(14) 0.0421(13) 0.0407(13) 0.0216(11) 0.0011(11) -0.0017(11) C17 0.0549(15) 0.0520(15) 0.0411(14) 0.0045(13) 0.0210(12) 0.0092(11) O1 0.0242(6) 0.0209(6) 0.0325(7) 0.0038(5) 0.0094(5) 0.0018(5) O2 0.0312(7) 0.0249(6) 0.0280(7) -0.0021(5) 0.0057(6) -0.0048(5) O3 0.0194(6) 0.0333(7) 0.0356(8) 0.0004(5) 0.0027(6) -0.0107(6) O6A 0.0284(7) 0.0319(7) 0.0321(7) 0.0085(6) 0.0030(6) 0.0074(6) O6B 0.0325(7) 0.0268(7) 0.0417(8) -0.0047(6) 0.0068(6) -0.0089(6) O9 0.0270(7) 0.0386(8) 0.0565(10) 0.0029(6) -0.0158(7) -0.0092(7) O10 0.0341(8) 0.0401(8) 0.0274(7) 0.0156(6) -0.0027(6) 0.0025(6) O11 0.0375(8) 0.0290(7) 0.0275(7) 0.0035(6) 0.0067(6) 0.0057(5) S6 0.0228(2) 0.0213(2) 0.0281(3) 0.00192(17) 0.00245(18) -0.00060(17) 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 O1 . 1.368(2) ? C1 C2 . 1.398(2) ? C1 C010 . 1.408(2) ? C2 O2 . 1.378(2) ? C2 C3 . 1.402(2) ? C3 O3 . 1.365(2) ? C3 C4 . 1.386(2) ? C4 C4A . 1.391(2) ? C4 H4 . 0.97(2) ? C4A C010 . 1.400(2) ? C4A C5 . 1.507(2) ? C5 S6 . 1.7886(19) ? C5 H5A . 0.99(2) ? C5 H5B . 0.95(2) ? C7 C7A . 1.497(2) ? C7 S6 . 1.7830(18) ? C7 H7A . 1.00(2) ? C7 H7B . 0.94(2) ? C7A C8 . 1.398(2) ? C7A C11A . 1.399(3) ? C8 C9 . 1.383(3) ? C8 H8 . 0.98(2) ? C9 O9 . 1.372(2) ? C9 C10 . 1.394(3) ? C010 C11A . 1.490(2) ? C10 O10 . 1.381(2) ? C10 C11 . 1.397(3) ? C11 O11 . 1.378(2) ? C11 C11A . 1.406(2) ? C12 O1 . 1.446(2) ? C12 H12A . 1.00(3) ? C12 H12B . 0.96(3) ? C12 H12C . 0.98(3) ? C13 O2 . 1.405(3) ? C13 H13A . 0.91(3) ? C13 H13B . 0.97(3) ? C13 H13C . 1.02(4) ? C14 O3 . 1.435(2) ? C14 H14A . 0.98(3) ? C14 H14B . 0.94(3) ? C14 H14C . 1.07(3) ? C15 O9 . 1.418(3) ? C15 H15A . 1.02(3) ? C15 H15B . 0.97(2) ? C15 H15C . 0.97(3) ? C16 O10 . 1.433(3) ? C16 H16A . 1.05(3) ? C16 H16B . 1.02(3) ? C16 H16C . 0.98(3) ? C17 O11 . 1.437(3) ? C17 H17A . 1.01(3) ? C17 H17B . 1.00(3) ? C17 H17C . 0.98(3) ? O6A S6 . 1.4425(13) ? O6B S6 . 1.4472(13) ? _cod_database_code 2100226