data_2000794
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1341
_journal_page_last  1343
loop_
_publ_author_name
 'Frydenvang, K.'
 'Jensen, B.'
_chemical_formula_sum  'C12 H16 O5 S1'
_chemical_formula_weight  272.3
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_cell_length_a  20.301(5)
_cell_length_b  8.952(2)
_cell_length_c  14.707(6)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2673(2)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.353
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1152
_exptl_absorpt_coefficient_mu  0.240
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1 .3747(2) .2539(5) .3952(4)
 C2 .3497(3) .1140(8) .4174(5)
 O3 .2939(2) .0923(5) .3615(4)
 C4 .2638(3) .2374(7) .3536(5)
 C5 .3183(4) .3459(8) .3802(5)
 C6 .3994(4) -.0070(7) .3993(6)
 C7 .2431(3) .2596(8) .2562(5)
 O8 .1920(2) .1486(5) .2384(3)
 S9 .16420(10)
    .1352(2) .13890(10)
 O10 .2172(2) .1434(5) .0760(3)
 O11 .1228(3) .0058(5) .1420(4)
 C21 .1155(3) .2952(7) .1275(4)
 C22 .0492(4) .2900(9) .1525(6)
 C23 .0137(4) .4218(8) .1450(5)
 C24 .0401(4) .5542(9) .1169(5)
 C25 .1061(4) .5545(8) .0935(5)
 C26 .1433(3) .4269(7) .0977(5)
 C27 -.0015(4) .6940(10)
        .1083(6)
 H21 .339 .110 .481
 H41 .225 .252 .388
 H51 .326 .416 .333
 H52 .306 .397 .434
 H61 .382 -.102 .415
 H62 .410 -.007 .336
 H63 .438 .010 .433
 H71 .281 .241 .216
 H72 .228 .357 .246
 H22 .029 .200 .174
 H23 -.032 .420 .161
 H25 .126 .645 .075
 H26 .188 .429 .080
 H271 -.045 .673 .126
 H272 .017 .770 .144
 H273 -.001 .724 .046