data_2202216
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o747
_journal_page_last  o749
_publ_section_title
;
2-Methoxymethyl-1,3-dithiolane 1,1,3,3-tetraoxide
;
loop_
_publ_author_name
  '\"Ozcan, \"Ozlem'
  'G\"ultekin, Zeynep'
  'Frey, Wolfgang'
  'H\"okelek, Tuncer'
_chemical_formula_moiety  'C5 H10 O5 S2'
_chemical_formula_sum  'C5 H10 O5 S2'
_chemical_formula_iupac  'C5 H10 O5 S2'
_chemical_formula_weight  214.25
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_Symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.7699(10)
_cell_length_b  9.1736(13)
_cell_length_c  14.5311(19)
_cell_angle_alpha  77.910(11)
_cell_angle_beta  85.013(11)
_cell_angle_gamma  86.886(12)
_cell_volume  878.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.620
_diffrn_ambient_temperature  293(2)
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
  H11 0.080(3) 0.861(2) 0.5810(15) 0.032(5) Uiso d . 1 . . H
  H32 0.261(3) 0.577(3) 0.4364(15) 0.033(5) Uiso d . 1 . . H
  H31 0.257(4) 0.701(3) 0.349(2) 0.054(7) Uiso d . 1 . . H
  H41' -0.467(5) 0.308(3) 0.891(2) 0.069(8) Uiso d . 1 . . H
  H51' -0.560(6) 0.562(4) 0.936(3) 0.100(12) Uiso d . 1 . . H
  H11' -0.721(3) 0.116(3) 0.9613(18) 0.043(6) Uiso d . 1 . . H
  H42 -0.155(4) 0.665(3) 0.6361(19) 0.054(7) Uiso d . 1 . . H
  H21 0.552(4) 0.707(3) 0.4385(17) 0.046(6) Uiso d . 1 . . H
  H21' -1.052(4) -0.017(3) 0.7966(19) 0.051(7) Uiso d . 1 . . H
  H41 0.034(4) 0.552(3) 0.6574(19) 0.057(7) Uiso d . 1 . . H
  H22' -0.947(4) -0.076(3) 0.8890(19) 0.052(7) Uiso d . 1 . . H
  H42' -0.626(4) 0.354(3) 0.8214(19) 0.047(7) Uiso d . 1 . . H
  H31' -0.713(4) -0.116(4) 0.771(2) 0.068(8) Uiso d . 1 . . H
  H32' -0.758(4) 0.050(3) 0.718(2) 0.062(8) Uiso d . 1 . . H
  H22 0.424(4) 0.852(3) 0.4259(18) 0.047(6) Uiso d . 1 . . H
  H51 -0.137(5) 0.679(4) 0.858(3) 0.084(10) Uiso d . 1 . . H
  H52' -0.788(6) 0.596(4) 0.962(3) 0.091(11) Uiso d . 1 . . H
  H53' -0.729(5) 0.591(4) 0.855(3) 0.098(13) Uiso d . 1 . . H
  H52 -0.291(8) 0.675(6) 0.794(4) 0.135(18) Uiso d . 1 . . H
  H53 -0.149(5) 0.535(5) 0.820(3) 0.092(11) Uiso d . 1 . . H
  S1 0.03484(6) 0.75288(4) 0.45759(3) 0.02964(11) Uani d . 1 . . S
  S2' -0.96229(6) 0.16515(5) 0.86322(3) 0.03316(11) Uani d . 1 . . S
  S1' -0.56738(6) 0.03167(5) 0.83906(3) 0.03333(11) Uani d . 1 . . S
  S2 0.37186(6) 0.72763(5) 0.57137(3) 0.03454(11) Uani d . 1 . . S
  C1 0.1041(2) 0.76086(18) 0.57463(11) 0.0294(3) Uani d . 1 . . C
  O1 -0.12218(19) 0.65123(17) 0.46501(10) 0.0434(3) Uani d . 1 . . O
  O2 0.0040(2) 0.90410(15) 0.40803(10) 0.0482(4) Uani d . 1 . . O
  O2' -0.5049(2) -0.09416(17) 0.90770(11) 0.0503(4) Uani d . 1 . . O
  C3 0.2598(2) 0.67979(19) 0.41120(12) 0.0314(3) Uani d . 1 . . C
  C1' -0.7129(3) 0.1595(2) 0.90059(12) 0.0325(3) Uani d . 1 . . C
  O3 0.4112(2) 0.57355(18) 0.61281(11) 0.0516(4) Uani d . 1 . . O
  O4' -1.1054(2) 0.16727(19) 0.94196(11) 0.0513(4) Uani d . 1 . . O
  O3' -0.9746(2) 0.27897(16) 0.77932(11) 0.0482(3) Uani d . 1 . . O
  O1' -0.4189(2) 0.1115(2) 0.77474(11) 0.0550(4) Uani d . 1 . . O
  C2' -0.9511(3) -0.0111(2) 0.83097(14) 0.0378(4) Uani d . 1 . . C
  C3' -0.7546(3) -0.0220(3) 0.77515(13) 0.0398(4) Uani d . 1 . . C
  O5' -0.7444(3) 0.39508(18) 0.93943(13) 0.0564(4) Uani d . 1 . . O
  O5 -0.0060(3) 0.70611(18) 0.73632(10) 0.0512(4) Uani d . 1 . . O
  C2 0.4231(3) 0.7548(2) 0.44704(13) 0.0367(3) Uani d . 1 . . C
  O4 0.4615(2) 0.8401(2) 0.60728(12) 0.0577(4) Uani d . 1 . . O
  C4 -0.0141(3) 0.6557(2) 0.65228(13) 0.0388(4) Uani d . 1 . . C
  C4' -0.6260(3) 0.3129(2) 0.88228(17) 0.0471(4) Uani d . 1 . . C
  C5 -0.1551(6) 0.6408(4) 0.8056(2) 0.0670(8) Uani d . 1 . . C
  C5' -0.6988(7) 0.5484(3) 0.9188(3) 0.0763(9) Uani d . 1 . . C
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 0.02937(19) 0.02793(18) 0.03225(19) 0.00579(13) -0.00780(14) -0.00714(14)
  S2' 0.0332(2) 0.0349(2) 0.0309(2) 0.00354(15) -0.00221(14) -0.00710(15)
  S1' 0.0301(2) 0.0416(2) 0.02823(19) 0.00257(15) -0.00227(14) -0.00809(15)
  S2 0.0304(2) 0.0412(2) 0.0347(2) 0.00355(15) -0.00834(15) -0.01283(16)
  C1 0.0306(7) 0.0273(7) 0.0314(7) 0.0033(5) -0.0040(6) -0.0091(6)
  O1 0.0305(6) 0.0530(8) 0.0499(8) -0.0050(5) -0.0072(5) -0.0151(6)
  O2 0.0701(10) 0.0316(6) 0.0424(7) 0.0178(6) -0.0194(7) -0.0058(5)
  O2' 0.0587(9) 0.0492(8) 0.0423(7) 0.0177(7) -0.0148(6) -0.0086(6)
  C3 0.0309(7) 0.0328(8) 0.0315(7) 0.0009(6) -0.0014(6) -0.0101(6)
  C1' 0.0356(8) 0.0369(8) 0.0260(7) 0.0005(6) -0.0044(6) -0.0082(6)
  O3 0.0501(8) 0.0521(9) 0.0480(8) 0.0208(7) -0.0104(6) -0.0030(6)
  O4' 0.0423(8) 0.0638(10) 0.0477(8) 0.0056(7) 0.0086(6) -0.0180(7)
  O3' 0.0589(9) 0.0411(7) 0.0420(7) 0.0050(6) -0.0168(6) 0.0010(6)
  O1' 0.0435(8) 0.0708(11) 0.0481(8) -0.0099(7) 0.0123(6) -0.0108(7)
  C2' 0.0359(9) 0.0390(9) 0.0400(9) -0.0023(7) -0.0034(7) -0.0113(7)
  C3' 0.0386(9) 0.0512(11) 0.0336(8) 0.0046(8) -0.0057(7) -0.0181(8)
  O5' 0.0707(11) 0.0422(8) 0.0617(10) -0.0006(7) -0.0063(8) -0.0229(7)
  O5 0.0679(10) 0.0540(9) 0.0332(7) -0.0185(7) 0.0089(6) -0.0133(6)
  C2 0.0297(8) 0.0423(9) 0.0386(9) -0.0034(7) -0.0009(6) -0.0099(7)
  O4 0.0453(8) 0.0783(12) 0.0626(10) -0.0119(8) -0.0094(7) -0.0397(9)
  C4 0.0421(9) 0.0404(9) 0.0343(8) -0.0069(7) 0.0010(7) -0.0092(7)
  C4' 0.0508(11) 0.0419(10) 0.0514(12) -0.0077(8) -0.0041(9) -0.0141(9)
  C5 0.087(2) 0.0612(16) 0.0493(13) -0.0149(14) 0.0291(13) -0.0145(11)
  C5' 0.110(3) 0.0417(13) 0.084(2) 0.0035(14) -0.032(2) -0.0199(13)
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 O1 . 1.4342(14) yes
  S1 O2 . 1.4363(14) yes
  S1 C3 . 1.7671(17) yes
  S1 C1 . 1.8199(16) yes
  S2' O3' . 1.4347(14) yes
  S2' O4' . 1.4361(15) yes
  S2' C2' . 1.7714(19) yes
  S2' C1' . 1.8125(18) yes
  S1' O2' . 1.4296(15) yes
  S1' O1' . 1.4320(15) yes
  S1' C3' . 1.7820(19) yes
  S1' C1' . 1.8185(17) yes
  S2 O4 . 1.4327(15) yes
  S2 O3 . 1.4359(16) yes
  S2 C2 . 1.7772(19) yes
  S2 C1 . 1.8197(17) yes
  C1 C4 . 1.522(2) ?
  C1 H11 . 0.94(2) ?
  C3 C2 . 1.517(2) yes
  C3 H32 . 0.93(2) ?
  C3 H31 . 0.88(3) ?
  C1' C4' . 1.518(3) ?
  C1' H11' . 0.89(2) ?
  C2' C3' . 1.506(3) yes
  C2' H21' . 0.89(3) ?
  C2' H22' . 0.93(3) ?
  C3' H31' . 0.90(3) ?
  C3' H32' . 0.94(3) ?
  O5' C4' . 1.407(3) ?
  O5' C5' . 1.420(3) ?
  O5 C4 . 1.400(2) ?
  O5 C5 . 1.424(3) ?
  C2 H21 . 0.97(3) ?
  C2 H22 . 0.88(3) ?
  C4 H42 . 0.99(3) ?
  C4 H41 . 0.98(3) ?
  C4' H41' . 1.09(3) ?
  C4' H42' . 0.89(3) ?
  C5 H51 . 0.92(4) ?
  C5 H52 . 0.97(5) ?
  C5 H53 . 0.95(4) ?
  C5' H51' . 1.02(4) ?
  C5' H52' . 0.98(4) ?
  C5' H53' . 0.97(4) ?