#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006479.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_2006479 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1255 _journal_page_last 1256 _publ_section_title ; (Z)-1-Benzoyl-4-tert-butyl-1-methylcyclohexane and (Z)-4-tert-Butyl-1-methyl-1- thiobenzoylcyclohexane ; loop_ _publ_author_name 'Fu, Tai Y.' 'Leibovitch, Mordechai' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C18 H26 S ' _chemical_formula_sum 'C18 H26 S' _[local]_cod_chemical_formula_sum_orig 'C18 H26 S ' _chemical_formula_weight 274.46 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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 12.8530(10) _cell_length_b 32.252(3) _cell_length_c 7.9450(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3293.5(6) _cell_formula_units_Z 8 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.107 _diffrn_ambient_temperature 294 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 .39911(5) .30062(2) .34060(10) .0842(2) Uani d ? . 1.000 C1 .51330(10) .37245(6) .2979(2) .0508(5) Uani d ? . 1.000 C2 .57800(10) .40247(6) .4039(3) .0525(5) Uani d ? . 1.000 C3 .52470(10) .41567(5) .5661(2) .0497(5) Uani d ? . 1.000 C4 .41860(10) .43576(5) .5367(2) .0465(5) Uani d ? . 1.000 C5 .35310(10) .40758(6) .4247(3) .0561(6) Uani d ? . 1.000 C6 .4088(2) .39429(6) .2648(3) .0590(6) Uani d ? . 1.000 C7 .49770(10) .33016(6) .3839(2) .0499(5) Uani d ? . 1.000 C8 .57440(10) .31517(5) .5099(2) .0472(5) Uani d ? . 1.000 C9 .68060(10) .31457(6) .4774(3) .0539(6) Uani d ? . 1.000 C10 .7494(2) .29899(6) .5944(3) .0659(7) Uani d ? . 1.000 C11 .7141(2) .28437(7) .7459(3) .0719(7) Uani d ? . 1.000 C12 .6093(2) .28496(7) .7813(3) .0707(7) Uani d ? . 1.000 C13 .5398(2) .29959(6) .6627(3) .0600(6) Uani d ? . 1.000 C14 .36220(10) .44947(6) .7000(2) .0518(6) Uani d ? . 1.000 C15 .3231(2) .41275(7) .8026(3) .0731(7) Uani d ? . 1.000 C16 .4357(2) .47479(7) .8109(3) .0704(7) Uani d ? . 1.000 C17 .2695(2) .47698(7) .6551(3) .0779(8) Uani d ? . 1.000 C18 .5663(2) .36421(8) .1273(3) .0764(8) Uani d ? . 1.000 H1 .6419 .3893 .4318 .063 Uiso c ? . 1.000 H2 .5916 .4265 .3387 .063 Uiso c ? . 1.000 H3 .5154 .3919 .6350 .060 Uiso c ? . 1.000 H4 .5682 .4350 .6225 .060 Uiso c ? . 1.000 H5 .4312 .4603 .4737 .056 Uiso c ? . 1.000 H6 .3352 .3834 .4869 .067 Uiso c ? . 1.000 H7 .2914 .4220 .3942 .067 Uiso c ? . 1.000 H8 .4215 .4182 .1982 .071 Uiso c ? . 1.000 H9 .3649 .3758 .2048 .071 Uiso c ? . 1.000 H10 .7061 .3250 .3735 .065 Uiso c ? . 1.000 H11 .8217 .2984 .5698 .079 Uiso c ? . 1.000 H12 .7619 .2738 .8264 .086 Uiso c ? . 1.000 H13 .5848 .2753 .8872 .085 Uiso c ? . 1.000 H14 .4673 .2990 .6862 .072 Uiso c ? . 1.000 H15 .2880 .4226 .9000 .088 Uiso c ? . 1.000 H16 .2765 .3968 .7363 .088 Uiso c ? . 1.000 H17 .3805 .3960 .8356 .088 Uiso c ? . 1.000 H18 .4942 .4583 .8403 .085 Uiso c ? . 1.000 H19 .4583 .4987 .7511 .085 Uiso c ? . 1.000 H20 .4002 .4831 .9102 .085 Uiso c ? . 1.000 H21 .2933 .5008 .5960 .093 Uiso c ? . 1.000 H22 .2225 .4619 .5860 .093 Uiso c ? . 1.000 H23 .2351 .4854 .7552 .093 Uiso c ? . 1.000 H24 .6313 .3510 .1454 .092 Uiso c ? . 1.000 H25 .5231 .3468 .0608 .092 Uiso c ? . 1.000 H26 .5771 .3898 .0705 .092 Uiso c ? . 1.000 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 .0663(4) .0671(4) .1191(6) -.0195(3) -.0309(4) -.0030(4) C1 .0510(10) .0560(10) .0450(10) -.0013(9) .0004(9) -.0009(9) C2 .0480(10) .0470(10) .0630(10) -.0029(8) .0023(9) .0025(9) C3 .0450(10) .0470(10) .0570(10) -.0046(8) -.0070(9) -.0041(9) C4 .0470(10) .0441(9) .0480(10) .0004(8) -.0022(9) .0080(8) C5 .0430(10) .0660(10) .0590(10) .0053(9) -.0111(9) .0020(10) C6 .0590(10) .0670(10) .0510(10) .0000(10) -.0130(10) .0030(10) C7 .0440(10) .0500(10) .0560(10) -.0029(8) .0003(9) -.0092(9) C8 .0490(10) .0385(9) .0540(10) -.0030(8) -.0006(9) -.0048(8) C9 .0470(10) .0520(10) .0630(10) -.0005(9) .0020(10) -.0010(10) C10 .0500(10) .0620(10) .086(2) .0030(10) -.0050(10) .0000(10) C11 .074(2) .0630(10) .079(2) .0100(10) -.0160(10) .0030(10) C12 .090(2) .0620(10) .0590(10) .0060(10) .0040(10) .0120(10) C13 .0590(10) .0520(10) .0690(10) -.0020(10) .0080(10) .0040(10) C14 .0510(10) .0520(10) .0530(10) .0015(9) .0016(9) .0075(9) C15 .0750(10) .083(2) .0610(10) -.0080(10) .0100(10) .0160(10) C16 .0730(10) .0740(10) .0640(10) .0010(10) .0020(10) -.0140(10) C17 .0720(10) .089(2) .072(2) .0260(10) .0060(10) .0050(10) C18 .081(2) .094(2) .0540(10) .0030(10) .0090(10) -.0030(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C7 . . 1.622(2) no C1 C2 . . 1.529(2) no C1 C6 . . 1.540(2) no C1 C7 . . 1.539(2) no C1 C18 . . 1.539(3) no C2 C3 . . 1.520(3) no C2 H1 . . .95 no C2 H2 . . .95 no C3 C4 . . 1.527(2) no C3 H3 . . .95 no C3 H4 . . .95 no C4 C5 . . 1.526(3) no C4 C14 . . 1.551(2) no C4 H5 . . .95 no C5 C6 . . 1.520(3) no C5 H6 . . .95 no C5 H7 . . .95 no C6 H8 . . .95 no C6 H9 . . .95 no C7 C8 . . 1.486(2) no C8 C9 . . 1.390(2) no C8 C13 . . 1.388(3) no C9 C10 . . 1.377(3) no C9 H10 . . .95 no C10 C11 . . 1.370(3) no C10 H11 . . .95 no C11 C12 . . 1.376(3) no C11 H12 . . .95 no C12 C13 . . 1.382(3) no C12 H13 . . .95 no C13 H14 . . .95 no C14 C15 . . 1.523(3) no C14 C16 . . 1.528(3) no C14 C17 . . 1.528(3) no C15 H15 . . .95 no C15 H16 . . .95 no C15 H17 . . .95 no C16 H18 . . .95 no C16 H19 . . .95 no C16 H20 . . .95 no C17 H21 . . .95 no C17 H22 . . .95 no C17 H23 . . .95 no C18 H24 . . .95 no C18 H25 . . .95 no C18 H26 . . .95 no _cod_database_code 2006479