#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010377.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_2010377
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  129
_journal_page_last  131
_publ_section_title
;
4,5-Dicyclohexyl-1,3,2-dioxathiolane 2-Oxide, C~14~H~24~O~3~
;
loop_
_publ_author_name
  'Hellier, Desmond G.'
  'Majid Motevalli'
_chemical_formula_sum  'C14 H24 O3 S'
_chemical_formula_weight  272.39
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.0070(10)
_cell_length_b  19.100(3)
_cell_length_c  14.976(2)
_cell_angle_alpha  90.00
_cell_angle_beta  110.21(2)
_cell_angle_gamma  90.00
_cell_volume  2954.6(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.225
_exptl_crystal_density_meas  1.3
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0489
_refine_ls_wR_factor_obs  0.1153
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S2A 0.02104(9) 0.80353(5) 0.34462(7) 0.0711(3) Uani d . 1 . S
  O1A 0.0526(2) 0.73091(11) 0.40245(15) 0.0565(6) Uani d . 1 . O
  O2A 0.0047(3) 0.79019(15) 0.2463(2) 0.1017(10) Uani d . 1 . O
  O3A 0.1657(2) 0.83337(11) 0.39211(15) 0.0643(7) Uani d . 1 . O
  C4A 0.2564(3) 0.7835(2) 0.4536(2) 0.0477(8) Uani d . 1 . C
  H4A1 0.3346(3) 0.7835(2) 0.4364(2) 0.052(6) Uiso calc R 1 . H
  C5A 0.1894(3) 0.7132(2) 0.4246(2) 0.0495(8) Uani d . 1 . C
  H5A1 0.2013(3) 0.6984(2) 0.3655(2) 0.052(6) Uiso calc R 1 . H
  C3 0.2943(3) 0.8075(2) 0.5561(2) 0.0428(8) Uani d . 1 . C
  H3 0.3492(3) 0.7708(2) 0.5957(2) 0.043(8) Uiso calc R 1 . H
  C4 0.1814(3) 0.8179(2) 0.5909(2) 0.0509(9) Uani d . 1 . C
  H4A2 0.1328(3) 0.7746(2) 0.5831(2) 0.063(3) Uiso calc R 1 . H
  H4B1 0.1242(3) 0.8536(2) 0.5525(2) 0.063(3) Uiso calc R 1 . H
  C5 0.2265(3) 0.8398(2) 0.6948(2) 0.0578(9) Uani d . 1 . C
  H5A2 0.1516(3) 0.8484(2) 0.7134(2) 0.063(3) Uiso calc R 1 . H
  H5B1 0.2760(3) 0.8020(2) 0.7340(2) 0.063(3) Uiso calc R 1 . H
  C6 0.3091(3) 0.9050(2) 0.7119(3) 0.0691(11) Uani d . 1 . C
  H6A 0.2565(3) 0.9442(2) 0.6791(3) 0.063(3) Uiso calc R 1 . H
  H6B 0.3417(3) 0.9155(2) 0.7794(3) 0.063(3) Uiso calc R 1 . H
  C7 0.4212(3) 0.8958(2) 0.6772(2) 0.0632(10) Uani d . 1 . C
  H7A 0.4795(3) 0.8606(2) 0.7154(2) 0.063(3) Uiso calc R 1 . H
  H7B 0.4686(3) 0.9395(2) 0.6848(2) 0.063(3) Uiso calc R 1 . H
  C8 0.3754(3) 0.8739(2) 0.5729(2) 0.0544(9) Uani d . 1 . C
  H8A 0.3244(3) 0.9114(2) 0.5340(2) 0.063(3) Uiso calc R 1 . H
  H8B 0.4500(3) 0.8661(2) 0.5538(2) 0.063(3) Uiso calc R 1 . H
  C9 0.2267(3) 0.6528(2) 0.4937(2) 0.0462(8) Uani d . 1 . C
  H9 0.2180(3) 0.6679(2) 0.5537(2) 0.056(9) Uiso calc R 1 . H
  C10 0.3670(3) 0.6326(2) 0.5132(2) 0.0605(9) Uani d . 1 . C
  H10A 0.3784(3) 0.6203(2) 0.4538(2) 0.079(4) Uiso calc R 1 . H
  H10B 0.4222(3) 0.6725(2) 0.5399(2) 0.079(4) Uiso calc R 1 . H
  C11 0.4076(4) 0.5718(2) 0.5812(3) 0.0794(12) Uani d . 1 . C
  H11A 0.4044(4) 0.5856(2) 0.6426(3) 0.079(4) Uiso calc R 1 . H
  H11B 0.4963(4) 0.5592(2) 0.5897(3) 0.079(4) Uiso calc R 1 . H
  C12 0.3211(4) 0.5089(2) 0.5450(3) 0.0897(13) Uani d . 1 . C
  H12A 0.3323(4) 0.4915(2) 0.4875(3) 0.079(4) Uiso calc R 1 . H
  H12B 0.3460(4) 0.4719(2) 0.5924(3) 0.079(4) Uiso calc R 1 . H
  C13 0.1808(4) 0.5274(2) 0.5243(3) 0.0779(12) Uani d . 1 . C
  H13A 0.1674(4) 0.5383(2) 0.5834(3) 0.079(4) Uiso calc R 1 . H
  H13B 0.1272(4) 0.4873(2) 0.4959(3) 0.079(4) Uiso calc R 1 . H
  C14 0.1400(3) 0.5894(2) 0.4573(2) 0.0627(10) Uani d . 1 . C
  H14A 0.0515(3) 0.6019(2) 0.4495(2) 0.079(4) Uiso calc R 1 . H
  H14B 0.1424(3) 0.5762(2) 0.3955(2) 0.079(4) Uiso calc R 1 . H
  S2B 0.18490(11) 0.81074(5) 0.93464(7) 0.0729(3) Uani d . 1 . S
  O1B 0.1819(2) 0.83606(12) 1.03662(15) 0.0653(7) Uani d . 1 . O
  O2B 0.0530(3) 0.7934(2) 0.8778(2) 0.1016(10) Uani d . 1 . O
  O3B 0.2621(2) 0.73947(11) 0.97614(14) 0.0580(6) Uani d . 1 . O
  C4B 0.2307(3) 0.7164(2) 1.0588(2) 0.0485(8) Uani d . 1 . C
  H4B2 0.1417(3) 0.6986(2) 1.0358(2) 0.058(7) Uiso calc R 1 . H
  C5B 0.2317(3) 0.7842(2) 1.1124(2) 0.0513(9) Uani d . 1 . C
  H5B2 0.1693(3) 0.7797(2) 1.1455(2) 0.058(7) Uiso calc R 1 . H
  C17 0.3188(3) 0.6569(2) 1.1082(2) 0.0457(8) Uani d . 1 . C
  H17 0.4073(3) 0.6749(2) 1.1354(2) 0.035(7) Uiso calc R 1 . H
  C18 0.3174(3) 0.5984(2) 1.0387(2) 0.0556(9) Uani d . 1 . C
  H18A 0.2289(3) 0.5832(2) 1.0067(2) 0.078(3) Uiso calc R 1 . H
  H18B 0.3502(3) 0.6162(2) 0.9908(2) 0.078(3) Uiso calc R 1 . H
  C19 0.3988(4) 0.5360(2) 1.0883(3) 0.0657(10) Uani d . 1 . C
  H19A 0.3901(4) 0.4989(2) 1.0423(3) 0.078(3) Uiso calc R 1 . H
  H19B 0.4892(4) 0.5498(2) 1.1132(3) 0.078(3) Uiso calc R 1 . H
  C20 0.3592(4) 0.5089(2) 1.1682(3) 0.0735(11) Uani d . 1 . C
  H20A 0.4183(4) 0.4722(2) 1.2014(3) 0.078(3) Uiso calc R 1 . H
  H20B 0.2731(4) 0.4889(2) 1.1423(3) 0.078(3) Uiso calc R 1 . H
  C21 0.3595(4) 0.5664(2) 1.2376(2) 0.0717(11) Uani d . 1 . C
  H21A 0.4478(4) 0.5817(2) 1.2701(2) 0.078(3) Uiso calc R 1 . H
  H21B 0.3262(4) 0.5480(2) 1.2849(2) 0.078(3) Uiso calc R 1 . H
  C22 0.2784(3) 0.6286(2) 1.1890(2) 0.0605(9) Uani d . 1 . C
  H22A 0.2870(3) 0.6654(2) 1.2354(2) 0.078(3) Uiso calc R 1 . H
  H22B 0.1881(3) 0.6149(2) 1.1638(2) 0.078(3) Uiso calc R 1 . H
  C23 0.3592(3) 0.8108(2) 1.1835(2) 0.0460(8) Uani d . 1 . C
  H23 0.3924(3) 0.7740(2) 1.2314(2) 0.046(8) Uiso calc R 1 . H
  C24 0.4638(3) 0.8256(2) 1.1414(2) 0.0549(9) Uani d . 1 . C
  H24A 0.4797(3) 0.7838(2) 1.1104(2) 0.067(3) Uiso calc R 1 . H
  H24B 0.4344(3) 0.8621(2) 1.0936(2) 0.067(3) Uiso calc R 1 . H
  C25 0.5884(3) 0.8486(2) 1.2176(3) 0.0656(10) Uani d . 1 . C
  H25A 0.6216(3) 0.8107(2) 1.2626(3) 0.067(3) Uiso calc R 1 . H
  H25B 0.6525(3) 0.8593(2) 1.1886(3) 0.067(3) Uiso calc R 1 . H
  C26 0.5660(4) 0.9124(2) 1.2695(3) 0.0699(11) Uani d . 1 . C
  H26A 0.6458(4) 0.9246(2) 1.3202(3) 0.067(3) Uiso calc R 1 . H
  H26B 0.5415(4) 0.9516(2) 1.2257(3) 0.067(3) Uiso calc R 1 . H
  C27 0.4620(4) 0.8996(2) 1.3108(3) 0.0693(11) Uani d . 1 . C
  H27A 0.4460(4) 0.9424(2) 1.3399(3) 0.067(3) Uiso calc R 1 . H
  H27B 0.4910(4) 0.8642(2) 1.3601(3) 0.067(3) Uiso calc R 1 . H
  C28 0.3367(3) 0.8755(2) 1.2354(2) 0.0614(10) Uani d . 1 . C
  H28A 0.3022(3) 0.9130(2) 1.1899(2) 0.067(3) Uiso calc R 1 . H
  H28B 0.2734(3) 0.8648(2) 1.2652(2) 0.067(3) 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
  S2A 0.0690(7) 0.0648(6) 0.0595(6) -0.0037(5) -0.0033(5) 0.0146(5)
  O1A 0.0509(14) 0.0579(14) 0.0507(13) -0.0076(11) 0.0048(11) 0.0098(11)
  O2A 0.125(2) 0.104(2) 0.040(2) -0.028(2) -0.0167(15) 0.0167(15)
  O3A 0.073(2) 0.0569(15) 0.0479(14) -0.0127(12) 0.0022(12) 0.0167(12)
  C4A 0.048(2) 0.051(2) 0.043(2) -0.007(2) 0.015(2) 0.004(2)
  C5A 0.051(2) 0.059(2) 0.038(2) -0.003(2) 0.015(2) -0.003(2)
  C3 0.044(2) 0.043(2) 0.038(2) -0.001(2) 0.0099(15) 0.001(2)
  C4 0.045(2) 0.058(2) 0.047(2) -0.008(2) 0.012(2) -0.003(2)
  C5 0.055(2) 0.070(2) 0.050(2) -0.001(2) 0.020(2) -0.008(2)
  C6 0.064(2) 0.075(3) 0.062(2) -0.003(2) 0.013(2) -0.021(2)
  C7 0.050(2) 0.060(2) 0.072(3) -0.013(2) 0.011(2) -0.018(2)
  C8 0.046(2) 0.053(2) 0.061(2) -0.008(2) 0.015(2) 0.001(2)
  C9 0.055(2) 0.047(2) 0.036(2) 0.000(2) 0.014(2) 0.001(2)
  C10 0.063(2) 0.057(2) 0.058(2) 0.005(2) 0.017(2) -0.009(2)
  C11 0.070(3) 0.067(3) 0.085(3) 0.016(2) 0.005(2) -0.006(2)
  C12 0.112(4) 0.056(3) 0.087(3) 0.017(3) 0.016(3) -0.002(2)
  C13 0.098(3) 0.046(2) 0.081(3) -0.011(2) 0.020(2) 0.000(2)
  C14 0.063(2) 0.053(2) 0.064(2) -0.008(2) 0.013(2) -0.001(2)
  S2B 0.1019(8) 0.0624(7) 0.0471(6) 0.0232(6) 0.0165(6) 0.0069(5)
  O1B 0.078(2) 0.062(2) 0.0455(14) 0.0280(12) 0.0090(12) 0.0024(12)
  O2B 0.105(2) 0.102(2) 0.057(2) 0.036(2) -0.023(2) -0.012(2)
  O3B 0.074(2) 0.0556(14) 0.0445(13) 0.0155(12) 0.0209(12) 0.0057(11)
  C4B 0.051(2) 0.054(2) 0.041(2) 0.003(2) 0.017(2) 0.002(2)
  C5B 0.050(2) 0.058(2) 0.046(2) 0.013(2) 0.016(2) 0.004(2)
  C17 0.035(2) 0.047(2) 0.052(2) -0.0033(15) 0.010(2) -0.003(2)
  C18 0.062(2) 0.050(2) 0.054(2) -0.001(2) 0.019(2) 0.000(2)
  C19 0.077(3) 0.049(2) 0.067(3) -0.002(2) 0.020(2) -0.008(2)
  C20 0.093(3) 0.049(2) 0.068(3) -0.007(2) 0.014(2) 0.002(2)
  C21 0.100(3) 0.055(2) 0.052(2) -0.008(2) 0.016(2) 0.006(2)
  C22 0.065(2) 0.064(2) 0.052(2) -0.003(2) 0.020(2) 0.004(2)
  C23 0.050(2) 0.047(2) 0.041(2) 0.005(2) 0.015(2) 0.003(2)
  C24 0.061(2) 0.052(2) 0.055(2) 0.001(2) 0.025(2) -0.008(2)
  C25 0.064(2) 0.064(2) 0.071(2) -0.006(2) 0.028(2) -0.003(2)
  C26 0.081(3) 0.063(2) 0.062(2) -0.014(2) 0.020(2) -0.007(2)
  C27 0.089(3) 0.064(3) 0.057(2) -0.007(2) 0.028(2) -0.015(2)
  C28 0.073(2) 0.062(2) 0.057(2) 0.008(2) 0.031(2) -0.004(2)
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
  S2A O2A . 1.443(3) yes
  S2A O3A . 1.607(2) yes
  S2A O1A . 1.608(2) yes
  O1A C5A . 1.465(4) yes
  O3A C4A . 1.454(4) yes
  C4A C3 . 1.516(4) no
  C4A C5A . 1.522(4) yes
  C4A H4A1 . 0.98 no
  C5A C9 . 1.509(4) no
  C5A H5A1 . 0.98 no
  C3 C4 . 1.518(4) no
  C3 C8 . 1.522(4) no
  C3 H3 . 0.98 no
  C4 C5 . 1.519(4) no
  C4 H4A2 . 0.97 no
  C4 H4B1 . 0.97 no
  C5 C6 . 1.512(5) no
  C5 H5A2 . 0.97 no
  C5 H5B1 . 0.97 no
  C6 C7 . 1.506(4) no
  C6 H6A . 0.97 no
  C6 H6B . 0.97 no
  C7 C8 . 1.524(4) no
  C7 H7A . 0.97 no
  C7 H7B . 0.97 no
  C8 H8A . 0.97 no
  C8 H8B . 0.97 no
  C9 C10 . 1.519(4) no
  C9 C14 . 1.521(4) no
  C9 H9 . 0.98 no
  C10 C11 . 1.507(5) no
  C10 H10A . 0.97 no
  C10 H10B . 0.97 no
  C11 C12 . 1.513(5) no
  C11 H11A . 0.97 no
  C11 H11B . 0.97 no
  C12 C13 . 1.507(5) no
  C12 H12A . 0.97 no
  C12 H12B . 0.97 no
  C13 C14 . 1.517(5) no
  C13 H13A . 0.97 no
  C13 H13B . 0.97 no
  C14 H14A . 0.97 no
  C14 H14B . 0.97 no
  S2B O2B . 1.445(3) yes
  S2B O3B . 1.612(2) yes
  S2B O1B . 1.613(2) yes
  O1B C5B . 1.462(4) yes
  O3B C4B . 1.464(3) yes
  C4B C17 . 1.512(4) yes
  C4B C5B . 1.521(4) no
  C4B H4B2 . 0.98 no
  C5B C23 . 1.526(4) no
  C5B H5B2 . 0.98 no
  C17 C18 . 1.523(4) no
  C17 C22 . 1.524(4) no
  C17 H17 . 0.98 no
  C18 C19 . 1.521(4) no
  C18 H18A . 0.97 no
  C18 H18B . 0.97 no
  C19 C20 . 1.500(5) no
  C19 H19A . 0.97 no
  C19 H19B . 0.97 no
  C20 C21 . 1.511(5) no
  C20 H20A . 0.97 no
  C20 H20B . 0.97 no
  C21 C22 . 1.513(5) no
  C21 H21A . 0.97 no
  C21 H21B . 0.97 no
  C22 H22A . 0.97 no
  C22 H22B . 0.97 no
  C23 C24 . 1.518(4) no
  C23 C28 . 1.526(4) no
  C23 H23 . 0.98 no
  C24 C25 . 1.515(5) no
  C24 H24A . 0.97 no
  C24 H24B . 0.97 no
  C25 C26 . 1.511(5) no
  C25 H25A . 0.97 no
  C25 H25B . 0.97 no
  C26 C27 . 1.498(5) no
  C26 H26A . 0.97 no
  C26 H26B . 0.97 no
  C27 C28 . 1.520(5) no
  C27 H27A . 0.97 no
  C27 H27B . 0.97 no
  C28 H28A . 0.97 no
  C28 H28B . 0.97 no