#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005150.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_2005150
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1767
_journal_page_last     1770
_publ_section_title
;
Intermediates in the Synthesis of (+)-Grandisol. (I).
;
_chemical_formula_moiety     'C15 H20 O4 S'
_chemical_formula_sum     'C15 H20 O4 S'
_chemical_formula_weight     296.381
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     7.6400(10)
_cell_length_b     9.8420(10)
_cell_length_c     11.0590(10)
_cell_angle_alpha     116.160(10)
_cell_angle_beta     100.760(10)
_cell_angle_gamma     90.260(10)
_cell_volume     729.69(16)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.3489
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S  .46777(7)  .78014(6)  .23036(5)  .0306(2)
O1  .5526(2)  .9171(2)  .3475(2)  .0418(4)
O2  .5791(2)  .6583(2)  .1764(2)  .0402(4)
O3  .1949(2)  .9623(2)  .3859(2)  .0395(4)
O4  -.0754(2)  .6178(2)  .3171(2)  .0472(5)
C1  .2831(3)  .7026(2)  .2675(2)  .0281(5)
C2  .1287(3)  .8065(2)  .3053(2)  .0316(5)
C3  .0453(3)  .7518(3)  .3960(2)  .0383(5)
C4  .2039(3)  .7153(3)  .4781(2)  .0410(6)
C5  .3394(3)  .6489(2)  .3853(2)  .0333(5)
C6  .2876(4)  .4832(3)  .2744(3)  .0417(6)
C7  .2245(3)  .5332(3)  .1619(2)  .0345(5)
C8  -.0092(3)  .8020(3)  .1853(3)  .0412(6)
C9  .5289(4)  .6826(3)  .4704(3)  .0445(6)
C10  .3764(3)  .8250(3)  .0952(2)  .0330(5)
C11  .3331(4)  .7104(3)  -.0379(2)  .0431(6)
C12  .2519(4)  .7439(3) -0.1427(3)  .0566(7)
C13  .2185(5)  .8916(3) -0.1134(3)  .0588(8)
C14  .2640(4) 1.0055(3)  .0183(3)  .0537(7)
C15  .3438(4)  .9741(3)  .1254(3)  .0424(6)
HO3  .272(4)    .978(4)    .452(3)    .054(2)
HO4 -0.171(4)    .636(3)    .285(3)    .054(2)
H3  -.015(4)    .833(3)    .448(3)    .054(2)
H4  .165(4)    .641(3)    .506(3)    .054(2)
H'4  .265(4)    .812(3)    .562(3)    .054(2)
H6  .199(4)    .427(3)    .287(3)    .054(2)
H'6  .395(4)    .430(3)    .264(3)    .054(2)
H7  .286(4)    .497(3)    .090(3)    .054(2)
H'7  .091(4)    .515(3)    .128(3)    .054(2)
H8  .049(4)    .848(3)    .140(3)    .054(2)
H'8  -.055(4)    .701(4)    .121(3)    .054(2)
H"8 -0.107(4)    .860(3)    .222(3)    .054(2)
H9  .571(4)    .790(4)    .528(3)    .054(2)
H'9  .532(4)    .643(3)    .528(3)    .054(2)
H"9  .612(4)    .635(3)    .416(3)    .054(2)
H11  .362(4)    .611(3)    -.059(3)    .054(2)
H12  .214(4)    .658(4)   -0.234(3)    .054(2)
H13  .158(4)    .909(3)   -0.183(3)    .054(2)
H14  .241(4)   1.113(4)    .045(3)    .054(2)
H15  .371(4)   1.056(3)    .215(3)    .054(2)
_cod_database_code 2005150