#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004847.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_2004847 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1243 _journal_page_last 1248 _publ_section_title ; Structural Aspects of the Transposition Reaction of Oxatricyclo[6.5.0.0^2,7^]tridecane-6,7-diol Monomesylate ; _chemical_formula_sum 'C14 H22 O5' _chemical_formula_analytical 'C14 H22 O5' _chemical_formula_weight 270.33 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.909(3) _cell_length_b 12.608(9) _cell_length_c 15.303(11) _cell_angle_alpha 112.13(4) _cell_angle_beta 104.58(5) _cell_angle_gamma 91.52(4) _cell_volume 1355(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.325 _cell_measurement_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 O1A .5279(2) -0.19920(10) -0.56044(9) .0534(6) O2A .1742(2) -.06490(10) -0.66177(9) .0527(6) O3A .2715(2) -0.1968(2) -0.47730(10) .0670(8) O4A .2781(2) -0.14270(10) -0.82117(8) .0443(5) O5A .3530(2) .05100(10) -0.75070(10) .0655(7) C1A .3559(2) -0.2071(2) -0.62330(10) .0429(7) C2A .2156(3) -0.2436(2) -0.58290(10) .0534(8) C3A .0445(3) -0.1992(2) -0.6126(2) .0638(11) C4A .0790(3) -.0745(2) -0.5964(2) .0603(11) C5A .3466(2) -.0935(2) -0.63950(10) .0414(8) C6A .3948(2) -0.15550(10) -0.73680(10) .0379(7) C7A .3392(2) -0.2724(2) -0.73470(10) .0407(7) C8A .4365(3) -0.3747(2) -0.77060(10) .0503(9) C9A .4691(3) -0.3935(2) -0.86990(10) .0529(9) C10A .6355(3) -0.3213(2) -0.8610(2) .0589(10) C11A .6320(3) -0.1921(2) -0.8288(2) .0565(10) C12A .5875(2) -0.1302(2) -0.73170(10) .0463(8) C13A .2634(3) -.0341(2) -0.81600(10) .0511(9) C14A .1210(4) -.0350(3) -0.9011(2) .0743(13) O1B .0992(2) -0.3624(2) -0.42550(10) .0654(7) O2B -0.1951(2) -0.43870(10) -0.30496(9) .0502(5) O3B -0.2328(3) -0.3657(2) -0.52460(10) .0758(9) O4B .0516(2) -0.31810(10) -0.13891(8) .0466(5) O5B .0375(2) -0.50470(10) -0.15690(10) .0683(8) C1B -.0182(2) -0.3283(2) -0.36590(10) .0458(7) C2B -0.1883(3) -0.2994(2) -0.42050(10) .0562(9) C3B -0.3424(3) -0.3235(2) -0.3857(2) .0555(9) C4B -0.3442(3) -0.4402(2) -0.3812(2) .0533(9) C5B -.0325(2) -0.4223(2) -0.32370(10) .0435(7) C6B .1064(2) -0.3420(2) -0.22740(10) .0418(7) C7B .0737(3) -0.2403(2) -0.25920(10) .0429(7) C8B .2253(3) -0.1502(2) -0.23970(10) .0557(9) C9B .3481(3) -0.1059(2) -0.1347(2) .0600(10) C10B .4886(3) -0.1805(2) -0.1185(2) .0641(10) C11B .4274(3) -0.2975(2) -0.1214(2) .0630(10) C12B .2892(3) -0.3773(2) -0.2160(2) .0539(10) C13B .0157(2) -0.4072(2) -0.11450(10) .0519(9) C14B -.0552(4) -0.3643(3) -.0268(2) .0704(13) H1OA .570(3) -0.267(2) -0.5730(18) .087(9) H3OA .378(3) -0.179(2) -0.4589(18) .079(9) H2A .202(3) -0.3291(19) -0.6089(15) .065(6) H3A1 -.012(3) -0.2461(18) -0.6825(16) .067(6) H3A2 -.036(3) -0.2104(19) -0.5741(17) .079(7) H4A1 .145(3) -.0271(18) -0.5245(17) .072(7) H4A2 -.029(3) -.0412(19) -0.6130(15) .071(7) H5A .429(2) -.0270(15) -0.5873(13) .044(5) H7A .215(2) -0.2919(15) -0.7670(13) .044(5) H8A1 .560(3) -0.3615(16) -0.7199(14) .059(6) H8A2 .365(3) -0.4459(19) -0.7753(14) .069(6) H9A1 .360(3) -0.3783(17) -0.9122(14) .056(6) H9A2 .486(3) -0.4776(19) -0.9037(15) .067(6) H101 .662(3) -0.3509(18) -0.9255(16) .066(6) H102 .741(3) -0.3423(17) -0.8190(14) .061(6) H111 .549(3) -0.1762(18) -0.8787(16) .067(7) H112 .755(3) -0.1575(18) -0.8194(15) .073(7) H121 .661(2) -0.1532(16) -0.6786(14) .053(5) H122 .614(3) -.0457(18) -0.7079(14) .059(6) H141 .116(4) -.098(3) -0.956(2) .097(10) H142 .122(4) .040(3) -0.900(2) .111(10) H143 .004(5) -.050(3) -0.895(2) .130(13) H1OB .134(4) -0.303(2) -0.4321(19) .091(9) H3OB -0.161(4) -0.416(3) -0.532(2) .102(12) H2B -0.178(3) -0.218(2) -0.4123(16) .082(7) H3B1 -0.453(3) -0.3213(17) -0.4318(15) .058(6) H3B2 -0.336(3) -0.2643(19) -0.3189(16) .070(7) H4B1 -0.340(2) -0.5008(16) -0.4450(14) .049(5) H4B2 -0.453(3) -0.4609(18) -0.3643(15) .069(6) H5B .005(2) -0.4980(16) -0.3593(13) .048(5) H7B -.017(2) -0.2027(15) -0.2315(12) .041(5) H8B1 .297(3) -0.1858(17) -0.2863(15) .059(6) H8B2 .173(3) -.0837(19) -0.2538(15) .067(6) H9B1 .277(3) -.0958(17) -.0893(15) .062(6) H9B2 .405(3) -.028(2) -0.1197(15) .071(6) H103 .552(3) -0.1961(17) -0.1678(15) .063(6) H104 .573(3) -0.1387(18) -.0563(17) .068(6) H113 .379(3) -0.2839(19) -.0617(17) .078(7) H114 .534(3) -0.341(2) -0.1178(16) .082(8) H123 .322(2) -0.3780(15) -0.2738(13) .047(5) H124 .283(3) -0.4582(19) -0.2212(15) .069(7) H144 .041(4) -0.315(3) .034(2) .130(12) H145 -0.148(4) -0.319(3) -.034(2) .128(12) H146 -.094(4) -0.428(3) -.016(2) .139(12)