#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011471.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_2011471 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e483 _journal_page_last e483 _publ_section_title ; Methyl 2-hydroxy-2-[5'-hydroxy-5'-(1-hydroxy-1-methylethyl)-5,2'-dimethyl- perhydro[2,2']bifuranyl-5-yl]acetate ; _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_ _publ_author_name 'Light, Mark E.' 'Hursthouse, Michael B.' _chemical_formula_sum 'C16 H28 O7' _chemical_formula_weight 332.38 _symmetry_cell_setting Monoclinic 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 7.5615(2) _cell_length_b 11.1023(4) _cell_length_c 20.9017(5) _cell_angle_alpha 90 _cell_angle_beta 95.302(2) _cell_angle_gamma 90 _cell_volume 1747.19(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.264 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 -.1978(2) 1.1799(2) .06154(9) .0327(4) Uani d . 1 . . C C2 .09649(19) 1.11322(15) .05546(7) .0230(4) Uani d . 1 . . C C3 .25453(19) 1.05047(15) .09094(7) .0220(4) Uani d . 1 . . C C4 .33612(18) 1.12402(14) .14986(7) .0215(4) Uani d . 1 . . C C5 .3581(2) 1.25525(16) .13215(9) .0300(4) Uani d . 1 . . C C6 .2377(2) 1.10448(15) .20985(7) .0238(4) Uani d . 1 . . C C7 .3249(2) .99189(16) .23995(7) .0246(4) Uani d . 1 . . C C8 .51785(19) 1.00672(14) .22536(7) .0216(4) Uani d . 1 . . C C9 .62172(19) .89076(14) .21957(7) .0203(4) Uani d . 1 . . C C10 .6403(2) .82591(16) .28399(8) .0247(4) Uani d . 1 . . C C11 .8022(2) .90886(15) .19298(8) .0253(4) Uani d . 1 . . C C12 .8227(2) .79475(16) .15384(8) .0283(4) Uani d . 1 . . C C13 .6329(2) .77072(15) .12543(7) .0260(4) Uani d . 1 . . C C14 .5803(2) .63832(17) .11301(8) .0328(4) Uani d . 1 . . C C15 .3874(3) .6287(2) .08487(11) .0465(5) Uani d . 1 . . C C16 .7058(4) .5775(2) .07054(11) .0526(6) Uani d . 1 . . C O1 -.04044(13) 1.11962(11) .09095(5) .0269(3) Uani d . 1 . . O O2 .09376(14) 1.15358(13) .00188(5) .0354(3) Uani d . 1 . . O O3 .37779(15) 1.03625(12) .04555(5) .0308(3) Uani d . 1 . . O O4 .51060(13) 1.07433(10) .16670(5) .0241(3) Uani d . 1 . . O O5 .52321(13) .81350(9) .17252(5) .0212(3) Uani d . 1 . . O O6 .58844(16) .83906(12) .06898(5) .0332(3) Uani d . 1 . . O O7 .60026(17) .57556(12) .17325(6) .0341(3) Uani d . 1 . . O H1A -.283(3) 1.176(2) .0941(11) .051(6) Uiso d . 1 . . H H1B -.165(3) 1.263(3) .0505(11) .057(7) Uiso d . 1 . . H H1C -.239(2) 1.1406(19) .0226(10) .035(5) Uiso d . 1 . . H H3 .214(2) .9713(17) .1056(8) .020(4) Uiso d . 1 . . H H03 .452(3) .978(2) .0590(11) .051(6) Uiso d . 1 . . H H5A .429(3) 1.2987(19) .1652(10) .039(5) Uiso d . 1 . . H H5B .416(2) 1.2615(19) .0918(9) .036(5) Uiso d . 1 . . H H5C .242(2) 1.2966(18) .1249(8) .031(5) Uiso d . 1 . . H H06 .675(3) .845(3) .0445(13) .072(8) Uiso d . 1 . . H H6A .257(2) 1.1747(19) .2377(9) .035(5) Uiso d . 1 . . H H6B .107(2) 1.0966(17) .1985(8) .029(4) Uiso d . 1 . . H H07 .546(3) .619(3) .2007(13) .075(9) Uiso d . 1 . . H H7A .314(2) .9827(18) .2867(10) .035(5) Uiso d . 1 . . H H7B .271(2) .9178(17) .2186(8) .022(4) Uiso d . 1 . . H H8 .582(2) 1.0556(16) .2591(8) .023(4) Uiso d . 1 . . H H10A .521(3) .8057(18) .2971(9) .033(5) Uiso d . 1 . . H H10B .702(2) .8791(18) .3163(9) .033(5) Uiso d . 1 . . H H10C .706(2) .753(2) .2808(8) .031(5) Uiso d . 1 . . H H11A .898(2) .9192(17) .2288(9) .029(5) Uiso d . 1 . . H H11B .802(2) .9805(17) .1662(8) .025(4) Uiso d . 1 . . H H12A .907(3) .8041(19) .1198(10) .045(6) Uiso d . 1 . . H H12B .860(2) .7246(19) .1809(9) .034(5) Uiso d . 1 . . H H15A .305(3) .671(2) .1134(12) .062(7) Uiso d . 1 . . H H15B .381(3) .666(2) .0440(13) .066(7) Uiso d . 1 . . H H15C .358(3) .544(2) .0811(10) .052(6) Uiso d . 1 . . H H16A .833(4) .576(3) .0943(13) .076(8) Uiso d . 1 . . H H16B .700(3) .620(2) .0297(13) .066(7) Uiso d . 1 . . H H16C .670(3) .497(3) .0640(12) .066(7) 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 .0186(8) .0517(13) .0273(9) .0074(8) -.0011(7) .0007(8) C2 .0219(8) .0278(9) .0199(8) -.0004(6) .0049(6) -.0009(6) C3 .0221(8) .0260(9) .0187(8) .0037(6) .0067(6) .0028(6) C4 .0147(7) .0242(9) .0256(8) .0034(6) .0023(6) .0028(6) C5 .0230(9) .0251(9) .0416(11) .0028(7) .0011(7) .0046(8) C6 .0221(8) .0277(9) .0217(8) .0038(7) .0029(6) -.0025(7) C7 .0233(8) .0321(10) .0189(8) .0017(7) .0054(6) .0012(7) C8 .0238(8) .0226(9) .0176(7) -.0012(6) -.0019(6) .0000(6) C9 .0195(7) .0219(9) .0189(8) -.0023(6) -.0015(5) .0002(6) C10 .0254(9) .0245(9) .0236(8) -.0016(7) -.0010(6) .0030(7) C11 .0195(8) .0266(9) .0297(9) -.0003(7) .0020(6) .0069(7) C12 .0253(8) .0316(10) .0286(9) .0075(7) .0067(7) .0067(7) C13 .0314(9) .0282(9) .0190(8) .0092(7) .0048(6) .0029(6) C14 .0485(10) .0285(10) .0202(8) .0084(8) -.0026(7) -.0008(7) C15 .0622(14) .0306(11) .0420(12) -.0005(10) -.0209(10) -.0035(9) C16 .0878(18) .0364(13) .0347(12) .0210(12) .0121(11) -.0054(9) O1 .0170(5) .0413(7) .0228(6) .0040(5) .0032(4) .0042(5) O2 .0281(6) .0553(9) .0235(6) .0124(6) .0064(4) .0117(6) O3 .0296(6) .0431(8) .0211(6) .0167(6) .0095(4) .0068(5) O4 .0163(5) .0279(6) .0285(6) .0033(4) .0031(4) .0094(5) O5 .0216(5) .0229(6) .0194(6) -.0002(4) .0024(4) -.0038(4) O6 .0369(7) .0386(7) .0251(6) .0139(6) .0090(5) .0127(5) O7 .0471(8) .0264(7) .0277(7) .0048(6) -.0034(5) .0047(5) 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 . 1.4512(19) no C2 O2 . 1.2047(19) no C2 O1 . 1.3301(18) no C2 C3 . 1.516(2) no C3 O3 . 1.3990(18) no C3 C4 . 1.557(2) no C4 O4 . 1.4433(17) no C4 C5 . 1.516(2) no C4 C6 . 1.532(2) no C6 C7 . 1.522(2) no C7 C8 . 1.527(2) no C8 O4 . 1.4344(18) no C8 C9 . 1.519(2) no C9 O5 . 1.4570(17) no C9 C10 . 1.522(2) no C9 C11 . 1.534(2) no C11 C12 . 1.524(2) no C12 C13 . 1.525(2) no C13 O6 . 1.4170(19) no C13 O5 . 1.4258(18) no C13 C14 . 1.539(2) no C14 O7 . 1.435(2) no C14 C16 . 1.516(3) no C14 C15 . 1.525(3) no _cod_database_code 2011471