#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009748.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_2009748
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  938
_journal_page_last  941
_publ_section_title
;
D-glycero-D-gulo-Heptono- (I) and 2,7-Ditosyl-D-glycero-D-
gulo-heptono-1,4-lactone (II)
;
loop_
_publ_author_name
  'S\/otofte, I.'
_chemical_formula_moiety  'C21 H24 O11 S2'
_chemical_formula_sum  'C21 H24 O11 S2'
_chemical_formula_weight  516.53
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  5.781(2)
_cell_length_b  19.526(3)
_cell_length_c  20.538(4)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2318.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.480
_refine_ls_R_factor_obs  0.071
_refine_ls_wR_factor_obs  0.046
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S(1) .5854(3) .22593(8) .17800(7) .0483(6)
  S(2) .6173(3) .51570(8) -.22602(7) .0503(6)
  O(1) 1.1955(7) .5244(2) -.0976(2) .057(2)
  O(2) .7662(7) .5255(2) -.1609(2) .0480(10)
  O(3) .6009(8) .4877(2) -.0369(2) .052(2)
  O(4) 1.0703(7) .4330(2) -.0424(2) .0450(10)
  O(5) .8146(9) .4361(2) .0703(2) .053(2)
  O(6) .9517(12) .2629(2) .0226(3) .058(2)
  O(7) .6471(7) .2885(2) .1347(2) .049(2)
  O(8) .3426(7) .2172(2) .1697(2) .067(2)
  O(9) .7320(8) .1696(2) .1627(2) .065(2)
  O(10) .4525(8) .4629(2) -.2156(2) .062(2)
  O(11) .5479(8) .5840(2) -.2409(2) .062(2)
  C(1) 1.0576(12) .4792(3) -.0904(3) .043(2)
  C(2) .8409(12) .4652(3) -.1297(3) .045(2)
  C(3) .6837(11) .4351(3) -.0781(3) .046(2)
  C(4) .8562(12) .3930(3) -.0403(3) .044(2)
  C(5) .7990(11) .3785(3) .0308(3) .039(2)
  C(6) .9507(12) .3233(3) .0605(3) .041(2)
  C(7) .8931(12) .3094(3) .1306(3) .042(2)
  C(8) .8209(11) .4869(3) -.2830(2) .043(2)
  C(9) .9968(13) .5285(4) -.3030(3) .058(3)
  C(10) 1.1471(15) .5046(4) -.3506(4) .066(3)
  C(11) 1.1297(13) .4408(4) -.3782(3) .055(3)
  C(12) .9477(19) .4004(4) -.3553(4) .082(4)
  C(13) .8000(15) .4225(4) -.3091(3) .070(3)
  C(14) 1.2893(15) .4159(4) -.4292(3) .077(3)
  C(15) .6411(11) .2536(3) .2577(2) .038(2)
  C(16) .8453(13) .2351(3) .2882(3) .055(3)
  C(17) .8836(15) .2580(4) .3502(3) .065(3)
  C(18) .7334(18) .2991(4) .3826(3) .073(3)
  C(19) .5324(16) .3163(4) .3511(4) .067(3)
  C(20) .4827(13) .2950(3) .2882(3) .052(3)
  C(21) .783(2) .3234(4) .4510(3) .108(4)
  H(2) .862(8) .430(2) -.164(2) .030(10)
  H(3) .562(10) .405(2) -.095(2) .04(2)
  H(4) .892(9) .352(2) -.066(2) .030(10)
  H(5) .655(9) .363(2) .031(2) .010(10)
  H(6) 1.092(8) .339(2) .059(2) .000(10)
  H(9) .989(9) .574(3) -.285(2) .05(2)
  H(10) 1.259(10) .527(3) -.359(2) .03(2)
  H(12) .964(12) .364(3) -.375(3) .06(2)
  H(13) .677(10) .396(2) -.292(2) .04(2)
  H(16) .944(11) .207(3) .268(2) .05(2)
  H(17) 1.013(8) .245(2) .368(2) .010(10)
  H(19) .455(10) .346(3) .367(2) .04(2)
  H(O2) .327(14) .301(3) .266(3) .10(3)
  H(O3) .515(10) .506(3) -.053(2) .03(2)
  H(O5) .740(14) .470(4) .060(3) .10(3)
  H(O6) .894(16) .246(4) .003(4) .08(4)
  H(71) .988(8) .273(2) .143(2) .020(10)
  H(72) .892(10) .353(3) .160(2) .05(2)
  H(141) 1.408(2) .4565(4) -.4419(3) .18(2)
  H(142) 1.179(2) .4048(4) -.4703(3) .18(2)
  H(143) 1.386(2) .3706(4) -.4161(3) .18(2)
  H(211) .626(2) .3514(4) .4618(3) .21(3)
  H(212) .925(2) .3587(4) .4465(3) .21(3)
  H(213) .818(2) .2876(4) .4898(3) .21(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) O(7) 1.553(4) yes
  S(1) O(8) 1.424(4) yes
  S(1) O(9) 1.424(4) yes
  S(1) C(15) 1.754(5) yes
  S(2) O(2) 1.602(4) yes
  S(2) O(10) 1.420(5) yes
  S(2) O(11) 1.426(4) yes
  S(2) C(8) 1.752(6) yes
  O(1) C(1) 1.199(8) yes
  O(2) C(2) 1.408(7) yes
  O(3) C(3) 1.414(7) yes
  O(4) C(1) 1.338(7) yes
  O(4) C(4) 1.465(8) yes
  O(5) C(5) 1.390(7) yes
  O(6) C(6) 1.413(8) yes
  O(7) C(7) 1.482(8) yes
  C(1) C(2) 1.515(9) yes
  C(2) C(3) 1.515(9) yes
  C(3) C(4) 1.508(9) yes
  C(4) C(5) 1.524(9) yes
  C(5) C(6) 1.518(9) yes
  C(6) C(7) 1.502(9) yes
_cod_database_code 2009748