#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006478.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_2006478 _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 O' _chemical_formula_sum 'C18 H26 O' _chemical_formula_weight 258.40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y, +z' _cell_length_a 20.120(4) _cell_length_b 13.075(4) _cell_length_c 6.149(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1618.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.061 _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 O1 .64820(10) .1835(2) .5498 .0807(7) Uani d ? . 1.000 C1 .58640(10) .1506(2) .2272(6) .0605(8) Uani d ? . 1.000 C2 .55060(10) .2192(2) .0635(6) .0650(8) Uani d ? . 1.000 C3 .50730(10) .3001(2) .1724(6) .0623(8) Uani d ? . 1.000 C4 .45470(10) .2534(2) .3220(6) .0572(7) Uani d ? . 1.000 C5 .49020(10) .1860(2) .4872(6) .0632(8) Uani d ? . 1.000 C6 .53400(10) .1052(2) .3794(6) .0702(9) Uani d ? . 1.000 C7 .63810(10) .2082(2) .3614(5) .0587(8) Uani d ? . 1.000 C8 .67870(10) .2936(2) .2711(6) .0550(7) Uani d ? . 1.000 C9 .70820(10) .2941(2) .0656(6) .0679(9) Uani d ? . 1.000 C10 .7486(2) .3736(3) .0044(7) .0800(10) Uani d ? . 1.000 C11 .75870(10) .4553(3) .1408(8) .0840(10) Uani d ? . 1.000 C12 .7281(2) .4572(2) .3391(7) .0810(10) Uani d ? . 1.000 C13 .68920(10) .3768(2) .4042(6) .0656(8) Uani d ? . 1.000 C14 .40580(10) .3317(2) .4209(6) .0660(8) Uani d ? . 1.000 C15 .4414(2) .4131(2) .5561(8) .0940(10) Uani d ? . 1.000 C16 .3672(2) .3850(3) .2407(8) .1040(10) Uani d ? . 1.000 C17 .3561(2) .2775(2) .5689(8) .0980(10) Uani d ? . 1.000 C18 .6227(2) .0636(2) .1063(7) .0900(10) Uani d ? . 1.000 H1 .5839 .2536 -.0268 .077 Uiso c ? . 1.000 H2 .5223 .1762 -.0286 .077 Uiso c ? . 1.000 H3 .5360 .3452 .2592 .074 Uiso c ? . 1.000 H4 .4850 .3402 .0598 .074 Uiso c ? . 1.000 H5 .4281 .2074 .2313 .068 Uiso c ? . 1.000 H6 .5181 .2291 .5803 .075 Uiso c ? . 1.000 H7 .4568 .1511 .5770 .075 Uiso c ? . 1.000 H8 .5057 .0590 .2951 .083 Uiso c ? . 1.000 H9 .5570 .0662 .4936 .083 Uiso c ? . 1.000 H10 .7002 .2374 -.0352 .080 Uiso c ? . 1.000 H11 .7706 .3718 -.1375 .095 Uiso c ? . 1.000 H12 .7873 .5119 .0956 .100 Uiso c ? . 1.000 H13 .7343 .5158 .4363 .097 Uiso c ? . 1.000 H14 .6683 .3783 .5482 .078 Uiso c ? . 1.000 H15 .4647 .3803 .6779 .113 Uiso c ? . 1.000 H16 .4734 .4497 .4653 .113 Uiso c ? . 1.000 H17 .4086 .4617 .6141 .113 Uiso c ? . 1.000 H18 .3363 .4347 .3056 .124 Uiso c ? . 1.000 H19 .3983 .4210 .1448 .124 Uiso c ? . 1.000 H20 .3421 .3345 .1573 .124 Uiso c ? . 1.000 H21 .3257 .3279 .6317 .117 Uiso c ? . 1.000 H22 .3308 .2275 .4838 .117 Uiso c ? . 1.000 H23 .3801 .2423 .6858 .117 Uiso c ? . 1.000 H24 .5907 .0248 .0192 .107 Uiso c ? . 1.000 H25 .6569 .0927 .0112 .107 Uiso c ? . 1.000 H26 .6437 .0178 .2126 .107 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 O1 .0890(10) .1000(10) .0530(10) -.0070(10) -.0130(10) .0180(10) C1 .069(2) .0590(10) .053(2) -.0020(10) .0010(10) -.006(2) C2 .0640(10) .090(2) .0400(10) -.0140(10) -.0040(10) -.001(2) C3 .066(2) .076(2) .0450(10) .0010(10) -.0070(10) .016(2) C4 .0580(10) .0710(10) .0430(10) -.0130(10) -.0040(10) -.0010(10) C5 .070(2) .069(2) .050(2) -.0110(10) .0040(10) .0100(10) C6 .078(2) .061(2) .071(2) -.0070(10) -.002(2) .009(2) C7 .066(2) .065(2) .045(2) .0080(10) -.0010(10) .0010(10) C8 .0540(10) .066(2) .0460(10) .0020(10) -.0050(10) -.003(2) C9 .073(2) .079(2) .052(2) -.003(2) .002(2) .000(2) C10 .077(2) .100(2) .063(2) -.007(2) .011(2) .008(2) C11 .067(2) .091(2) .094(3) -.018(2) .002(2) .008(2) C12 .076(2) .080(2) .089(3) -.012(2) -.006(2) -.016(2) C13 .0600(10) .083(2) .054(2) -.0050(10) -.0040(10) -.010(2) C14 .065(2) .076(2) .057(2) -.0030(10) -.002(2) .002(2) C15 .106(2) .090(2) .087(2) -.006(2) .007(2) -.021(2) C16 .093(2) .125(3) .093(3) .030(2) -.014(2) -.002(3) C17 .084(2) .108(2) .102(3) -.003(2) .034(2) -.004(3) C18 .097(2) .076(2) .096(3) -.001(2) .003(2) -.022(2) 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 O1 C7 . . 1.220(3) no C1 C2 . . 1.528(4) no C1 C6 . . 1.530(4) no C1 C7 . . 1.527(4) no C1 C18 . . 1.543(4) no C2 C3 . . 1.526(4) no C2 H1 . . .98 no C2 H2 . . .98 no C3 C4 . . 1.529(4) no C3 H3 . . .98 no C3 H4 . . .98 no C4 C5 . . 1.524(4) no C4 C14 . . 1.545(4) no C4 H5 . . .98 no C5 C6 . . 1.526(4) no C5 H6 . . .98 no C5 H7 . . .98 no C6 H8 . . .98 no C6 H9 . . .98 no C7 C8 . . 1.490(4) no C8 C9 . . 1.396(4) no C8 C13 . . 1.378(4) no C9 C10 . . 1.372(4) no C9 H10 . . .98 no C10 C11 . . 1.373(4) no C10 H11 . . .98 no C11 C12 . . 1.366(5) no C11 H12 . . .98 no C12 C13 . . 1.370(4) no C12 H13 . . .98 no C13 H14 . . .98 no C14 C15 . . 1.529(4) no C14 C16 . . 1.522(5) no C14 C17 . . 1.526(4) no C15 H15 . . .98 no C15 H16 . . .98 no C15 H17 . . .98 no C16 H18 . . .98 no C16 H19 . . .98 no C16 H20 . . .98 no C17 H21 . . .98 no C17 H22 . . .98 no C17 H23 . . .98 no C18 H24 . . .98 no C18 H25 . . .98 no C18 H26 . . .98 no