#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200296.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_2200296 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o526 _journal_page_last o527 _publ_section_title ; 3,5,5-Trimethyl-2-[2-(phenylsulfonyl)ethyl]-2-cyclohexen-1-one ; loop_ _publ_author_name 'Ward, A. David' 'Ward, Virginia R.' 'Tiekink, Edward R. T.' _chemical_formula_moiety 'C17 H22 O3 S' _chemical_formula_sum 'C17 H22 O3 S' _chemical_formula_iupac 'C17 H22 O3 S' _chemical_formula_weight 306.42 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' _cell_length_a 16.560(5) _cell_length_b 20.690(10) _cell_length_c 9.453(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3240(2) _cell_formula_units_Z 8 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.256 _diffrn_ambient_temperature 173 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 S22 .02219(4) .19127(3) .22763(6) .03519(17) Uani d . 1 . . S O1 -.17361(11) .07827(9) .46796(19) .0512(5) Uani d . 1 . . O O22B .02531(12) .13810(10) .12897(18) .0539(5) Uani d . 1 . . O O22A -.01250(10) .25137(10) .1810(2) .0536(5) Uani d . 1 . . O C1 -.13097(15) .06690(11) .5706(3) .0352(6) Uani d . 1 . . C C2 -.04303(14) .07756(11) .5646(2) .0304(5) Uani d . 1 . . C C3 .00270(14) .06999(10) .6813(3) .0334(5) Uani d . 1 . . C C3A .09270(15) .07808(14) .6813(3) .0492(7) Uani d . 1 . . C H3A .1136 .0704 .7769 .068(2) Uiso calc R 1 . . H H3B .1064 .1221 .6516 .068(2) Uiso calc R 1 . . H H3C .1169 .0470 .6156 .068(2) Uiso calc R 1 . . H C4 -.03308(14) .05177(12) .8219(2) .0350(5) Uani d . 1 . . C H4A -.0038 .0755 .8970 .0569(18) Uiso calc R 1 . . H H4B -.0238 .0051 .8377 .0569(18) Uiso calc R 1 . . H C5B -.13756(17) .13810(13) .8524(3) .0464(7) Uani d . 1 . . C H5D -.1955 .1464 .8627 .068(2) Uiso calc R 1 . . H H5E -.1174 .1603 .7678 .068(2) Uiso calc R 1 . . H H5F -.1090 .1543 .9360 .068(2) Uiso calc R 1 . . H C5 -.12315(15) .06536(11) .8378(2) .0352(6) Uani d . 1 . . C C5A -.15537(18) .03051(15) .9694(3) .0516(7) Uani d . 1 . . C H5A -.2132 .0394 .9798 .068(2) Uiso calc R 1 . . H H5B -.1266 .0460 1.0533 .068(2) Uiso calc R 1 . . H H5C -.1469 -.0161 .9592 .068(2) Uiso calc R 1 . . H C6 -.16562(15) .03995(13) .7052(2) .0400(6) Uani d . 1 . . C H6A -.1613 -.0077 .7031 .0569(18) Uiso calc R 1 . . H H6B -.2237 .0512 .7104 .0569(18) Uiso calc R 1 . . H C21 -.00986(16) .09645(11) .4215(3) .0381(6) Uani d . 1 . . C H21A -.0325 .0672 .3487 .0569(18) Uiso calc R 1 . . H H21B .0495 .0908 .4219 .0569(18) Uiso calc R 1 . . H C22 -.02976(14) .16600(11) .3824(2) .0310(5) Uani d . 1 . . C H22A -.0149 .1947 .4620 .0569(18) Uiso calc R 1 . . H H22B -.0887 .1700 .3668 .0569(18) Uiso calc R 1 . . H C23 .12096(13) .20705(11) .2865(2) .0300(5) Uani d . 1 . . C C24 .13626(16) .26362(12) .3608(3) .0393(6) Uani d . 1 . . C H24 .0938 .2930 .3816 .0455(14) Uiso calc R 1 . . H C25 .21442(18) .27655(16) .4038(3) .0535(8) Uani d . 1 . . C H25 .2262 .3152 .4541 .0455(14) Uiso calc R 1 . . H C26 .27501(18) .23340(18) .3737(3) .0607(9) Uani d . 1 . . C H26 .3287 .2428 .4022 .0455(14) Uiso calc R 1 . . H C27 .25936(17) .17729(16) .3036(3) .0584(9) Uani d . 1 . . C H27 .3018 .1474 .2865 .0455(14) Uiso calc R 1 . . H C28 .18207(16) .16343(13) .2570(3) .0421(6) Uani d . 1 . . C H28 .1712 .1249 .2059 .0455(14) 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 S22 .0389(3) .0404(3) .0262(3) -.0044(3) -.0039(3) .0061(3) O1 .0503(11) .0641(13) .0392(11) -.0159(10) -.0146(9) .0091(9) O22B .0734(13) .0627(13) .0255(8) -.0212(11) .0007(9) -.0084(9) O22A .0430(10) .0592(11) .0585(12) .0069(9) -.0031(10) .0301(10) C1 .0418(14) .0301(13) .0338(13) -.0038(11) -.0016(11) -.0022(10) C2 .0385(13) .0239(11) .0289(12) -.0003(10) .0046(9) .0011(9) C3 .0382(12) .0239(11) .0382(13) .0023(10) .0037(10) -.0024(10) C3A .0396(14) .0550(17) .0530(17) -.0017(13) .0004(13) -.0035(14) C4 .0418(14) .0343(12) .0288(11) .0035(10) -.0020(10) .0007(10) C5B .0541(16) .0454(16) .0396(14) .0100(13) .0053(13) -.0033(12) C5 .0403(14) .0348(13) .0304(12) -.0013(11) .0034(10) .0026(10) C5A .0608(19) .0580(18) .0360(15) -.0020(14) .0093(13) .0096(13) C6 .0392(14) .0445(15) .0362(14) -.0102(11) .0013(11) .0014(12) C21 .0519(16) .0304(12) .0322(12) -.0002(11) .0082(11) .0012(10) C22 .0330(12) .0316(12) .0284(11) -.0041(10) .0031(10) .0014(9) C23 .0331(11) .0330(12) .0240(11) .0004(9) .0049(9) .0073(9) C24 .0442(14) .0363(14) .0373(14) -.0036(11) .0064(11) -.0032(11) C25 .0572(18) .0651(19) .0381(16) -.0276(16) -.0013(13) -.0005(14) C26 .0364(15) .090(3) .0552(19) -.0126(16) -.0037(13) .0317(19) C27 .0392(15) .067(2) .068(2) .0134(15) .0155(14) .0306(18) C28 .0472(15) .0392(13) .0399(14) .0083(12) .0124(12) .0093(12) 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 S22 O22A . 1.439(2) no S22 O22B . 1.4433(19) no S22 C23 . 1.758(2) no S22 C22 . 1.776(2) no O1 C1 . 1.223(3) no C1 C2 . 1.474(3) no C1 C6 . 1.503(3) no C2 C3 . 1.347(3) no C2 C21 . 1.511(3) no C3 C4 . 1.504(3) no C3 C3A . 1.500(3) no C4 C5 . 1.525(3) no C5B C5 . 1.530(4) no C5 C5A . 1.534(3) no C5 C6 . 1.530(3) no C21 C22 . 1.522(3) no C23 C28 . 1.385(3) no C23 C24 . 1.388(3) no C24 C25 . 1.383(4) no C25 C26 . 1.373(4) no C26 C27 . 1.362(4) no C27 C28 . 1.384(4) no