#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200482.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_2200482 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o829 _journal_page_last o831 _publ_section_title ; A new potent fusidic acid analogue ; loop_ _publ_author_name 'S\/otofte, Inger' 'Duvold, Tore' _chemical_formula_moiety 'C31 H50 O6, C4 H10 O3, H2 O' _chemical_formula_sum 'C35 H62 O10' _chemical_formula_iupac 'C31 H50 O6, C4 H10 O3, H2 O' _chemical_formula_weight 642.85 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 12.6246(3) _cell_length_b 13.0962(3) _cell_length_c 21.2134(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3507.30(14) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.217 _diffrn_ambient_temperature 120(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 -.1826(3) .8289(2) -.2993(2) .0171(7) Uani d . 1 . C H10 -.1625(3) .7569(2) -.2917(2) .021 Uiso calc R 1 . H H12 -.2481(3) .8428(2) -.2751(2) .021 Uiso calc R 1 . H C2 -.2058(3) .8433(3) -.3701(2) .0202(7) Uani d . 1 . C H21 -.1431(3) .8220(3) -.3949(2) .024 Uiso calc R 1 . H H22 -.2660(3) .7991(3) -.3824(2) .024 Uiso calc R 1 . H C3 -.2323(3) .9537(3) -.3851(2) .0195(7) Uani d . 1 . C H3 -.2437(3) .9606(3) -.4316(2) .023 Uiso calc R 1 . H O1 -.3298(2) .9757(2) -.35296(13) .0204(5) Uani d . 1 . O H1 -.3474 1.0365 -.3600 .024 Uiso calc . 1 . H C4 -.1419(3) 1.0246(3) -.3651(2) .0181(7) Uani d . 1 . C H4 -.0770(3) 1.0047(3) -.3891(2) .022 Uiso calc R 1 . H C5 -.1180(3) 1.0120(2) -.2939(2) .0159(6) Uani d . 1 . C H5 -.1844(3) 1.0314(2) -.2711(2) .019 Uiso calc R 1 . H C6 -.0310(3) 1.0848(3) -.2698(2) .0199(7) Uani d . 1 . C H61 -.0618(3) 1.1539(3) -.2652(2) .024 Uiso calc R 1 . H H62 .0255(3) 1.0888(3) -.3020(2) .024 Uiso calc R 1 . H C7 .0198(3) 1.0533(3) -.2059(2) .0182(7) Uani d . 1 . C H71 .0833(3) 1.0111(3) -.2142(2) .022 Uiso calc R 1 . H H72 .0428(3) 1.1155(3) -.1832(2) .022 Uiso calc R 1 . H C8 -.0573(3) .9928(2) -.1639(2) .0145(6) Uani d . 1 . C C9 -.0795(3) .8903(2) -.2003(2) .0127(6) Uani d . 1 . C H9 -.0105(3) .8534(2) -.1963(2) .015 Uiso calc R 1 . H C10 -.0936(3) .8990(2) -.2749(2) .0153(6) Uani d . 1 . C C11 -.1559(3) .8195(2) -.1653(2) .0145(6) Uani d . 1 . C H11 -.1640(3) .7553(2) -.1904(2) .017 Uiso calc R 1 . H O2 -.2589(2) .8644(2) -.15731(12) .0179(5) Uani d . 1 . O H2 -.2985 .8234 -.1380 .022 Uiso calc . 1 . H C12 -.1107(3) .7915(2) -.1003(2) .0141(6) Uani d . 1 . C H121 -.1630(3) .7503(2) -.0766(2) .017 Uiso calc R 1 . H H122 -.0457(3) .7501(2) -.1056(2) .017 Uiso calc R 1 . H C13 -.0849(3) .8888(2) -.0638(2) .0143(6) Uani d . 1 . C H13 -.1534(3) .9272(2) -.0638(2) .017 Uiso calc R 1 . H C14 -.0074(3) .9621(2) -.0980(2) .0155(6) Uani d . 1 . C C15 -.0006(3) 1.0475(2) -.0484(2) .0201(7) Uani d . 1 . C H151 -.0628(3) 1.0932(2) -.0515(2) .024 Uiso calc R 1 . H H152 .0644(3) 1.0886(2) -.0546(2) .024 Uiso calc R 1 . H C16 .0019(3) .9933(2) .0164(2) .0171(7) Uani d . 1 . C H16 -.0382(3) 1.0345(2) .0482(2) .020 Uiso calc R 1 . H O3 .1096(2) .9774(2) .03791(13) .0198(5) Uani d . 1 . O C17 -.0531(3) .8859(2) .0072(2) .0140(6) Uani d . 1 . C H17 -.1211(3) .8894(2) .0313(2) .017 Uiso calc R 1 . H C28 -.1687(3) 1.1358(3) -.3818(2) .0239(8) Uani d . 1 . C H281 -.1084(3) 1.1798(3) -.3714(2) .029 Uiso calc R 1 . H H282 -.2309(3) 1.1577(3) -.3578(2) .029 Uiso calc R 1 . H H283 -.1839(3) 1.1408(3) -.4270(2) .029 Uiso calc R 1 . H C30 -.1550(3) 1.0622(2) -.1521(2) .0178(7) Uani d . 1 . C H301 -.1931(3) 1.0383(2) -.1146(2) .021 Uiso calc R 1 . H H302 -.2022(3) 1.0596(2) -.1887(2) .021 Uiso calc R 1 . H H303 -.1314(3) 1.1327(2) -.1454(2) .021 Uiso calc R 1 . H C19 .0120(3) .8648(3) -.3060(2) .0197(7) Uani d . 1 . C H191 .0698(3) .9084(3) -.2910(2) .024 Uiso calc R 1 . H H192 .0061(3) .8707(3) -.3519(2) .024 Uiso calc R 1 . H H193 .0268(3) .7937(3) -.2947(2) .024 Uiso calc R 1 . H C18 .1049(3) .9161(3) -.1050(2) .0175(7) Uani d . 1 . C H181 .1045(3) .8646(3) -.1385(2) .021 Uiso calc R 1 . H H182 .1261(3) .8841(3) -.0652(2) .021 Uiso calc R 1 . H H183 .1552(3) .9703(3) -.1158(2) .021 Uiso calc R 1 . H C1A .1532(4) 1.0492(3) .0746(2) .0242(8) Uani d . 1 . C O4 .1087(3) 1.1294(2) .0873(2) .0385(8) Uani d . 1 . O C2A .2609(3) 1.0186(3) .0967(2) .0273(8) Uani d . 1 . C H2A1 .3077(3) 1.0095(3) .0603(2) .033 Uiso calc R 1 . H H2A2 .2561(3) .9543(3) .1202(2) .033 Uiso calc R 1 . H H2A3 .2897(3) 1.0720(3) .1242(2) .033 Uiso calc R 1 . H C20 .0106(3) .7963(2) .0365(2) .0155(6) Uani d . 1 . C H20 .0808(3) .7903(2) .0151(2) .019 Uiso calc R 1 . H C21 .0270(3) .8168(2) .1074(2) .0176(7) Uani d . 1 . C O5 .1139(2) .7954(2) .13239(13) .0208(5) Uani d . 1 . O O6 -.0517(2) .8505(2) .13700(12) .0221(6) Uani d . 1 . O H6 -.0354 .8593 .1750 .027 Uiso calc . 1 . H C22 -.0498(3) .6941(2) .0314(2) .0213(8) Uani d . 1 . C H221 -.1227(3) .7042(2) .0474(2) .026 Uiso calc R 1 . H H222 -.0551(3) .6752(2) -.0136(2) .026 Uiso calc R 1 . H C23 .0010(3) .6042(2) .0676(2) .0213(7) Uani d . 1 . C H231 .0762(3) .5972(2) .0551(2) .026 Uiso calc R 1 . H H232 -.0015(3) .6181(2) .1135(2) .026 Uiso calc R 1 . H C24 -.0573(4) .5064(3) .0535(2) .0239(8) Uani d . 1 . C H24 -.1324 .5107 .0530 .029 Uiso calc . 1 . H C25 -.0158(4) .4141(3) .0414(2) .0249(8) Uani d . 1 . C C26 -.0863(5) .3250(3) .0250(2) .0401(12) Uani d . 1 . C H261 -.0699(5) .2673(3) .0528(2) .048 Uiso calc R 1 . H H262 -.0742(5) .3050(3) -.0189(2) .048 Uiso calc R 1 . H H263 -.1606(5) .3447(3) .0306(2) .048 Uiso calc R 1 . H C27 .0996(4) .3915(3) .0432(2) .0356(11) Uani d . 1 . C H271 .1195(4) .3524(3) .0057(2) .043 Uiso calc R 1 . H H272 .1160(4) .3516(3) .0811(2) .043 Uiso calc R 1 . H H273 .1395(4) .4557(3) .0442(2) .043 Uiso calc R 1 . H O10 .1041(2) .5226(2) .22720(14) .0215(5) Uani d . 1 . O H101 .120(4) .527(4) .269(2) .026 Uiso d . 1 . H H102 .145(4) .551(4) .200(3) .026 Uiso d . 1 . H O7 .0607(3) .3187(2) .2373(2) .0313(7) Uani d . 1 . O C31 -.1206(3) .3673(3) .2040(2) .0242(8) Uani d . 1 . C H311 -.0894(3) .4255(3) .1806(2) .029 Uiso calc R 1 . H H312 -.1826(3) .3428(3) .1797(2) .029 Uiso calc R 1 . H C32 -.0388(3) .2816(3) .2077(2) .0235(8) Uani d . 1 . C H321 -.0679(3) .2243(3) .2327(2) .028 Uiso calc R 1 . H H322 -.0234(3) .2560(3) .1647(2) .028 Uiso calc R 1 . H O8 -.1553(3) .4019(2) .26314(15) .0360(8) Uani d . 1 . O H8 -.1402 .3609 .2903 .053 Uiso calc . 1 . H C33 .1545(3) .2500(3) .2275(2) .0228(8) Uani d . 1 . C H331 .2196(3) .2856(3) .2414(2) .027 Uiso calc R 1 . H H332 .1618(3) .2346(3) .1820(2) .027 Uiso calc R 1 . H C34 .1429(4) .1505(3) .2641(3) .0361(11) Uani d . 1 . C H341 .1318(4) .1650(3) .3094(3) .043 Uiso calc R 1 . H H342 .0810(4) .1116(3) .2483(3) .043 Uiso calc R 1 . H O9 .2362(3) .0933(2) .2556(2) .0319(7) Uani d . 1 . O H90 .2210 .0348 .2451 .038 Uiso calc . 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 .023(2) .0058(12) .022(2) -.0003(12) -.0022(14) -.0007(12) C2 .028(2) .0103(14) .022(2) .0020(13) -.0001(15) -.0022(13) C3 .028(2) .0096(13) .021(2) .0001(13) -.0017(15) .0014(13) O1 .0222(13) .0107(10) .0282(13) .0005(10) -.0012(11) .0052(10) C4 .022(2) .0100(13) .022(2) .0002(13) -.0013(14) .0045(13) C5 .020(2) .0075(12) .020(2) -.0004(12) .0008(13) .0010(12) C6 .023(2) .0087(13) .028(2) -.0055(13) -.0005(15) .0039(13) C7 .020(2) .0107(13) .024(2) -.0064(13) -.0022(14) .0033(13) C8 .017(2) .0052(12) .021(2) -.0011(11) -.0022(13) .0013(12) C9 .0150(14) .0039(11) .0191(15) .0005(11) -.0007(12) -.0002(11) C10 .020(2) .0057(12) .020(2) .0008(12) .0020(13) -.0001(12) C11 .019(2) .0047(12) .020(2) -.0030(12) .0003(13) -.0005(11) O2 .0172(12) .0085(9) .0280(13) -.0034(9) .0012(10) .0037(10) C12 .018(2) .0054(12) .0185(15) -.0022(11) -.0025(13) .0017(11) C13 .017(2) .0056(12) .020(2) -.0006(11) -.0022(13) .0021(11) C14 .019(2) .0052(12) .022(2) -.0005(12) -.0008(13) -.0010(11) C15 .031(2) .0037(12) .026(2) .0000(13) -.005(2) .0003(12) C16 .021(2) .0080(13) .022(2) .0007(12) -.0031(14) -.0012(12) O3 .0255(14) .0093(10) .0248(12) -.0010(10) -.0054(11) -.0027(10) C17 .018(2) .0042(12) .0196(15) .0014(11) -.0015(13) -.0014(11) C28 .030(2) .0116(14) .030(2) -.0029(14) -.003(2) .0065(14) C30 .024(2) .0052(12) .024(2) .0023(12) .0009(15) -.0007(12) C19 .021(2) .0127(14) .025(2) .0039(13) .0037(14) .0016(14) C18 .015(2) .0119(13) .025(2) -.0011(12) -.0023(14) .0014(13) C1A .031(2) .017(2) .025(2) -.006(2) -.004(2) -.0010(14) O4 .048(2) .0171(13) .050(2) .0016(14) -.013(2) -.0132(14) C2A .027(2) .026(2) .029(2) -.010(2) -.005(2) -.001(2) C20 .021(2) .0058(12) .0194(15) .0033(12) -.0011(14) -.0012(11) C21 .026(2) .0031(12) .024(2) -.0019(12) -.0028(14) -.0019(12) O5 .0266(14) .0097(10) .0260(13) .0055(10) -.0055(12) -.0029(10) O6 .0284(14) .0185(12) .0195(11) .0065(11) .0006(11) .0027(10) C22 .028(2) .0075(13) .028(2) .0010(13) -.009(2) .0015(13) C23 .031(2) .0060(13) .027(2) .0002(14) -.004(2) .0004(13) C24 .035(2) .0107(14) .026(2) -.0001(15) -.003(2) .0013(13) C25 .043(2) .0105(15) .022(2) -.004(2) -.003(2) .0008(13) C26 .066(4) .012(2) .042(3) -.010(2) -.008(2) .004(2) C27 .047(3) .012(2) .048(3) .001(2) .009(2) -.001(2) O10 .0250(14) .0124(10) .0271(14) -.0032(10) .0027(12) .0032(10) O7 .038(2) .0199(13) .036(2) -.0035(13) -.0006(14) -.0011(12) C31 .031(2) .0146(15) .027(2) -.0030(15) -.004(2) .0026(14) C32 .030(2) .0129(15) .028(2) -.0043(14) .001(2) -.0034(14) O8 .057(2) .0208(14) .030(2) .0200(15) .006(2) .0061(12) C33 .028(2) .0121(15) .029(2) -.0044(14) .004(2) -.0034(14) C34 .031(2) .015(2) .063(3) .002(2) .015(2) .008(2) O9 .027(2) .0179(12) .050(2) -.0013(12) -.0005(14) -.0047(13) 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 . 1.541(5) no C1 C10 . 1.541(5) no C2 C3 . 1.518(5) no C3 O1 . 1.437(5) no C3 C4 . 1.532(5) no C4 C28 . 1.537(5) no C4 C5 . 1.549(5) no C5 C6 . 1.540(5) no C5 C10 . 1.564(4) no C6 C7 . 1.555(5) no C7 C8 . 1.539(5) no C8 C30 . 1.553(5) no C8 C9 . 1.574(4) no C8 C14 . 1.585(5) no C9 C11 . 1.530(4) no C9 C10 . 1.598(5) no C10 C19 . 1.554(5) no C11 O2 . 1.437(4) no C11 C12 . 1.535(5) no C12 C13 . 1.528(4) no C13 C14 . 1.551(5) no C13 C17 . 1.558(5) no C14 C15 . 1.538(5) no C14 C18 . 1.547(5) no C15 C16 . 1.548(5) no C16 O3 . 1.449(5) no C16 C17 . 1.581(4) no O3 C1A . 1.338(4) no C17 C20 . 1.552(4) no C1A O4 . 1.221(5) no C1A C2A . 1.494(6) no C20 C21 . 1.540(5) no C20 C22 . 1.545(5) no C21 O5 . 1.250(5) no C21 O6 . 1.256(5) no C22 C23 . 1.544(5) no C23 C24 . 1.507(5) no C24 C25 . 1.342(5) no C25 C27 . 1.488(7) no C25 C26 . 1.509(6) no O7 C32 . 1.487(5) no O7 C33 . 1.502(5) no C31 O8 . 1.405(5) no C31 C32 . 1.528(6) no C33 C34 . 1.524(5) no C34 O9 . 1.408(5) no