#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009749.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_2009749
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  941
_journal_page_last  945
_publ_section_title
;
2,6-Dimesyl-D-manno-hexono- (III),
2,6-Dimesyl-D-allo-hexono- (IV) and
2,6-Dimesyl-D-gulo-hexono-1,4-lactone (V)
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21 21 21'
_[local]_cod_cif_authors_sg_Hall 'P 2ac 2ab'
loop_
_publ_author_name
  'S\/otofte, I.'
_chemical_formula_moiety  'C8 H14 O10 S2'
_chemical_formula_sum  'C8 H14 O10 S2'
_chemical_formula_weight  334.31
_symmetry_cell_setting  orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y+1/2,-z'
_cell_length_a  16.548(7)
_cell_length_b  14.854(8)
_cell_length_c  5.377(9)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1322(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.680
_refine_ls_R_factor_obs  0.081
_refine_ls_wR_factor_obs  0.106
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S(1) .6361(3) .5677(3) .1607(9) .049(2)
  S(2) .9534(3) 1.1252(3) .3245(10) .053(2)
  O(1) .8244(8) .9980(8) -.081(2) .055(4)
  O(2) .9484(7) 1.0200(8) .296(3) .059(5)
  O(3) .9455(7) .8402(8) .303(3) .073(6)
  O(4) .7834(7) .8798(7) .144(2) .052(4)
  O(5) .8130(8) .7057(8) .604(3) .065(5)
  O(6) .7152(6) .6173(7) .261(3) .053(4)
  O(11) .6450(7) .4770(7) .232(3) .059(4)
  O(12) .5688(7) .6178(9) .255(3) .073(5)
  O(21) 1.0242(7) 1.1483(8) .198(3) .069(5)
  O(22) .8762(7) 1.1651(8) .263(2) .062(5)
  C(1) .8276(10) .9539(11) .110(3) .044(6)
  C(2) .8732(10) .9723(11) .342(3) .045(6)
  C(3) .8856(10) .8797(12) .446(4) .051(7)
  C(4) .8024(11) .8407(11) .396(4) .052(7)
  C(5) .7972(11) .7356(12) .359(4) .058(7)
  C(6) .7144(10) .7138(11) .272(4) .059(7)
  C(7) .6385(12) .5790(16) -.163(4) .078(8)
  C(8) .9705(12) 1.1422(13) .644(4) .066(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) O(6) 1.600(10)
  yes
  S(1) O(11) 1.410(10)
  yes
  S(1) O(12) 1.430(10)
  yes
  S(1) C(7) 1.75(2) yes
  S(2) O(2) 1.570(10)
  yes
  S(2) O(21) 1.400(10)
  yes
  S(2) O(22) 1.450(10)
  yes
  S(2) C(8) 1.76(2) yes
  O(1) C(1) 1.22(2) yes
  O(2) C(2) 1.45(2) yes
  O(3) C(3) 1.38(2) yes
  O(4) C(1) 1.33(2) yes
  O(4) C(4) 1.51(2) yes
  O(5) C(5) 1.41(3) yes
  O(6) C(6) 1.44(2) yes
  C(1) C(2) 1.48(2) yes
  C(2) C(3) 1.50(2) yes
  C(3) C(4) 1.52(2) yes
  C(4) C(5) 1.58(2) yes
  C(5) C(6) 1.48(3) yes
_cod_database_code 2009749