data_2200158
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o261
_journal_page_last  o263
_publ_section_title
;
1,8-Dioxa-4,11-dithiacyclotetradecane-2,9-dione
;
loop_
_publ_author_name
  'Koskimies, Jorma'
  'N\"as\"akk\"al\"a, Matti'
  'Mutikainen, Ilpo'
_chemical_formula_moiety  'C10 H16 O4 S2'
_chemical_formula_sum  'C10 H16 O4 S2'
_chemical_formula_iupac  'C10 H16 O4 S2'
_chemical_formula_weight  264.35
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.3920(18)
_cell_length_b  6.858(3)
_cell_length_c  8.960(6)
_cell_angle_alpha  71.88(4)
_cell_angle_beta  74.04(3)
_cell_angle_gamma  85.41(4)
_cell_volume  302.8(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.450
_diffrn_ambient_temperature  193(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
  S1  .23774(10)  .32376(8)  .93150(7)  .0339(3) Uani d . 1 . . S
  C2  .3355(4)  .1144(3)  .8452(3)  .0300(5) Uani d . 1 . . C
  H2A  .278(5)  -.008(4)  .936(4)  .031(6) Uiso d . 1 . . H
  H2B  .522(6)  .113(4)  .805(4)  .041(7) Uiso d . 1 . . H
  C3  .2011(4)  .1243(3)  .7160(3)  .0271(5) Uani d . 1 . . C
  O4  .3425(3)  .2284(3)  .5675(2)  .0346(4) Uani d . 1 . . O
  C5  .2336(5)  .2514(4)  .4309(3)  .0342(6) Uani d . 1 . . C
  H5A  .049(6)  .254(4)  .467(4)  .045(8) Uiso d . 1 . . H
  H5B  .287(6)  .132(5)  .393(4)  .045(8) Uiso d . 1 . . H
  C6  .3355(4)  .4494(4)  .3022(3)  .0330(5) Uani d . 1 . . C
  H6A  .279(5)  .561(4)  .350(4)  .040(7) Uiso d . 1 . . H
  H6B  .252(6)  .466(5)  .215(5)  .059(9) Uiso d . 1 . . H
  C7  .6307(4)  .4529(3)  .2375(3)  .0319(5) Uani d . 1 . . C
  H7A  .690(6)  .338(5)  .193(4)  .048(8) Uiso d . 1 . . H
  H7B  .708(6)  .433(4)  .325(4)  .044(8) Uiso d . 1 . . H
  O8  -.0088(3)  .0500(3)  .7408(2)  .0435(5) Uani d . 1 . . O
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  .0345(4)  .0308(4)  .0321(5)  -.0044(3)  .0001(3)  -.0103(3)
  C2  .0264(11)  .0253(11)  .0351(14)  .0001(8)  -.0058(10)  -.0066(10)
  C3  .0249(10)  .0207(10)  .0336(13)  .0013(8)  -.0049(9)  -.0082(9)
  O4  .0284(8)  .0408(9)  .0310(10)  -.0117(7)  -.0054(7)  -.0052(8)
  C5  .0317(12)  .0387(13)  .0337(15)  -.0072(10)  -.0085(10)  -.0112(11)
  C6  .0295(12)  .0326(12)  .0352(14)  -.0016(9)  -.0067(10)  -.0090(11)
  C7  .0307(11)  .0266(11)  .0350(14)  .0004(9)  -.0032(10)  -.0094(10)
  O8  .0323(9)  .0510(11)  .0417(12)  -.0162(8)  -.0061(8)  -.0055(9)
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 C7 2_666 1.812(3) ?
  S1 C2 . 1.812(2) ?
  C2 C3 . 1.508(3) ?
  C2 H2A .  .97(3) ?
  C2 H2B .  .97(3) ?
  C3 O8 . 1.214(3) ?
  C3 O4 . 1.341(3) ?
  O4 C5 . 1.459(3) ?
  C5 C6 . 1.507(4) ?
  C5 H5A .  .96(3) ?
  C5 H5B .  .97(3) ?
  C6 C7 . 1.536(3) ?
  C6 H6A .  .98(3) ?
  C6 H6B .  .97(4) ?
  C7 S1 2_666 1.812(3) ?
  C7 H7A .  .99(3) ?
  C7 H7B .  .96(3) ?