#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011606.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_2011606 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1510 _journal_page_last 1511 _publ_section_title ; 2,2,4,4-Tetramethyl-1,5-diphenyl-6,7,8-trioxa-3-thiabicyclo[3.2.1]octane ; loop_ _publ_author_name 'Cuthbertson, Eric' 'Frampton, Christopher S.' 'MacNicol, David D.' _chemical_formula_sum 'C20 H22 O3 S' _chemical_formula_weight 342.44 _chemical_melting_point '455-458' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.0507(5) _cell_length_b 9.6570(9) _cell_length_c 15.4541(14) _cell_angle_alpha 82.093(8) _cell_angle_beta 78.738(6) _cell_angle_gamma 75.898(5) _cell_volume 855.08(13) _cell_formula_units_Z 2 _cell_measurement_temperature 123.0(10) _exptl_crystal_density_diffrn 1.330 _diffrn_ambient_temperature 123.0(10) 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 S1 .18724(6) .36650(4) .30752(2) .02190(12) Uani d . 1 . . S O1 .13998(16) .17180(10) .17777(6) .0220(2) Uani d . 1 . . O O2 .13827(15) .08330(10) .26333(6) .0203(2) Uani d . 1 . . O O3 .50154(15) .11321(10) .21065(6) .0178(2) Uani d . 1 . . O C1 .4563(2) .20528(14) .06263(9) .0202(3) Uani d . 1 . . C C2 .3107(3) .23670(16) -.00094(10) .0258(3) Uani d . 1 . . C H2A .1485 .2687 .0165 .031 Uiso calc R 1 . . H C3 .4030(3) .22118(16) -.08905(10) .0299(4) Uani d . 1 . . C H3A .3035 .2421 -.1319 .036 Uiso calc R 1 . . H C4 .6387(3) .17550(16) -.11550(10) .0294(4) Uani d . 1 . . C H4A .7008 .1645 -.1762 .035 Uiso calc R 1 . . H C5 .7845(3) .14577(16) -.05266(10) .0277(3) Uani d . 1 . . C H5A .9467 .1150 -.0705 .033 Uiso calc R 1 . . H C6 .6935(2) .16094(15) .03564(9) .0232(3) Uani d . 1 . . C H6A .7937 .1409 .0782 .028 Uiso calc R 1 . . H C7 .3572(2) .21752(14) .15981(9) .0192(3) Uani d . 1 . . C C8 .3241(2) .36882(14) .19027(9) .0203(3) Uani d . 1 . . C C9 .1533(3) .48171(15) .14157(10) .0253(3) Uani d . 1 . . C H9A .2223 .4968 .0791 .038 Uiso calc R 1 . . H H9B .1176 .5722 .1688 .038 Uiso calc R 1 . . H H9C .0107 .4483 .1457 .038 Uiso calc R 1 . . H C10 .5572(2) .41249(15) .17563(10) .0239(3) Uani d . 1 . . C H10A .6120 .4295 .1119 .036 Uiso calc R 1 . . H H10B .6703 .3355 .2017 .036 Uiso calc R 1 . . H H10C .5383 .5004 .2039 .036 Uiso calc R 1 . . H C11 .3240(2) .19025(14) .35739(9) .0196(3) Uani d . 1 . . C C12 .5561(2) .19121(16) .38289(10) .0248(3) Uani d . 1 . . C H12A .6149 .0991 .4152 .037 Uiso calc R 1 . . H H12B .5346 .2687 .4206 .037 Uiso calc R 1 . . H H12C .6673 .2064 .3291 .037 Uiso calc R 1 . . H C13 .1521(2) .16152(16) .44105(9) .0246(3) Uani d . 1 . . C H13A .2177 .0714 .4738 .037 Uiso calc R 1 . . H H13B .0075 .1544 .4243 .037 Uiso calc R 1 . . H H13C .1213 .2404 .4785 .037 Uiso calc R 1 . . H C14 .3570(2) .07823(14) .29035(9) .0179(3) Uani d . 1 . . C C15 .4540(2) -.07564(14) .32400(8) .0186(3) Uani d . 1 . . C C16 .3067(2) -.16325(15) .36784(9) .0216(3) Uani d . 1 . . C H16A .1449 -.1248 .3803 .026 Uiso calc R 1 . . H C17 .3953(3) -.30634(16) .39332(10) .0267(3) Uani d . 1 . . C H17A .2938 -.3657 .4226 .032 Uiso calc R 1 . . H C18 .6315(3) -.36314(16) .37616(10) .0272(3) Uani d . 1 . . C H18A .6919 -.4613 .3933 .033 Uiso calc R 1 . . H C19 .7794(3) -.27569(16) .33375(10) .0257(3) Uani d . 1 . . C H19A .9415 -.3140 .3226 .031 Uiso calc R 1 . . H C20 .6915(2) -.13251(15) .30757(9) .0218(3) Uani d . 1 . . C H20A .7934 -.0733 .2784 .026 Uiso calc R 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 S1 .0225(2) .01777(19) .0229(2) -.00087(13) -.00198(14) -.00263(13) O1 .0207(5) .0250(5) .0215(5) -.0090(4) -.0080(4) .0076(4) O2 .0182(5) .0243(5) .0185(5) -.0068(4) -.0055(4) .0047(4) O3 .0161(5) .0187(5) .0174(5) -.0028(4) -.0037(4) .0016(4) C1 .0249(7) .0150(7) .0212(7) -.0058(5) -.0054(6) .0013(5) C2 .0277(8) .0251(8) .0267(8) -.0082(6) -.0097(6) .0015(6) C3 .0433(10) .0273(8) .0242(8) -.0142(7) -.0135(7) .0033(6) C4 .0473(10) .0221(8) .0203(7) -.0133(7) -.0029(7) -.0015(6) C5 .0324(8) .0206(8) .0271(8) -.0045(6) -.0001(6) -.0014(6) C6 .0268(8) .0205(7) .0211(7) -.0045(6) -.0047(6) .0012(6) C7 .0168(7) .0190(7) .0221(7) -.0042(5) -.0061(5) .0018(5) C8 .0199(7) .0190(7) .0212(7) -.0039(5) -.0040(5) .0007(5) C9 .0237(7) .0204(7) .0300(8) -.0032(6) -.0061(6) .0026(6) C10 .0238(8) .0212(7) .0277(8) -.0084(6) -.0037(6) -.0007(6) C11 .0193(7) .0193(7) .0194(7) -.0021(5) -.0048(5) -.0008(5) C12 .0262(8) .0258(8) .0248(7) -.0054(6) -.0089(6) -.0042(6) C13 .0257(8) .0262(8) .0199(7) -.0038(6) -.0022(6) -.0015(6) C14 .0147(6) .0208(7) .0181(7) -.0043(5) -.0028(5) -.0007(5) C15 .0226(7) .0186(7) .0151(6) -.0031(5) -.0057(5) -.0024(5) C16 .0219(7) .0231(7) .0190(7) -.0042(6) -.0033(6) -.0007(6) C17 .0331(8) .0233(8) .0243(8) -.0092(6) -.0049(6) .0007(6) C18 .0363(9) .0185(7) .0261(8) -.0012(6) -.0109(7) -.0006(6) C19 .0244(8) .0259(8) .0254(8) .0014(6) -.0077(6) -.0054(6) C20 .0212(7) .0225(7) .0218(7) -.0037(6) -.0051(6) -.0026(6) 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 S1 C11 . 1.8378(14) yes S1 C8 . 1.8389(14) yes O1 C7 . 1.4509(15) yes O1 O2 . 1.4721(12) yes O2 C14 . 1.4517(15) yes O3 C14 . 1.4158(15) yes O3 C7 . 1.4202(15) yes C1 C6 . 1.390(2) no C1 C2 . 1.3999(19) no C1 C7 . 1.5139(19) yes C2 C3 . 1.381(2) no C3 C4 . 1.382(2) no C4 C5 . 1.392(2) no C5 C6 . 1.382(2) no C7 C8 . 1.5513(19) yes C8 C9 . 1.5338(18) no C8 C10 . 1.5355(18) no C11 C12 . 1.5338(19) no C11 C13 . 1.5317(19) no C11 C14 . 1.5511(19) yes C14 C15 . 1.5181(18) yes C15 C16 . 1.3940(19) no C15 C20 . 1.3936(19) no C16 C17 . 1.387(2) no C17 C18 . 1.387(2) no C18 C19 . 1.390(2) no C19 C20 . 1.389(2) no C2 H2A . .9500 no C3 H3A . .9500 no C4 H4A . .9500 no C5 H5A . .9500 no C6 H6A . .9500 no C9 H9A . .9800 no C9 H9B . .9800 no C9 H9C . .9800 no C10 H10A . .9800 no C10 H10B . .9800 no C10 H10C . .9800 no C12 H12A . .9800 no C12 H12B . .9800 no C12 H12C . .9800 no C13 H13A . .9800 no C13 H13B . .9800 no C13 H13C . .9800 no C16 H16A . .9500 no C17 H17A . .9500 no C18 H18A . .9500 no C19 H19A . .9500 no C20 H20A . .9500 no