#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006908.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_2006908
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  96
_journal_page_last  97
_publ_section_title
;
Intermediates in the Synthesis of (+)-Grandisol. II
;
loop_
_publ_author_name
  'Zukerman-Schpector, J.'
  'Monteiro, Hugo J.'
_chemical_formula_moiety  'C14 H16 O3 S'
_chemical_formula_sum  'C14 H16 O3 S'
_chemical_formula_weight  264.33
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  7.4828(8)
_cell_length_b  12.1260(10)
_cell_length_c  14.179(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1286.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.365
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_group
_atom_site_type_symbol
  S 1.0002(2)  .35570(9)  .80928(6)  .0444(3) Uani d . 1 . S
  O1  .9855(6)  .2419(3)  .8383(2)  .0714(11) Uani d . 1 . O
  O2  .9158(5)  .4383(4)  .8653(2)  .0787(13) Uani d . 1 . O
  O3A 1.320(4)  .276(4)  .6754(15)  .089(8) Uani d PU  .51(9) 1 O
  O3B 1.287(6)  .235(4)  .691(3)  .103(9) Uani d PU  .49(9) 2 O
  C1 1.2323(5)  .3871(3)  .8028(3)  .0354(9) Uani d . 1 . C
  C2 1.3346(7)  .2916(4)  .7574(3)  .0529(12) Uani d . 1 . C
  C3 1.4839(7)  .2557(4)  .8198(4)  .0655(13) Uani d . 1 . C
  H3A 1.5979(7)  .2759(4)  .7922(4)  .079 Uiso calc R 1 . H
  H3B 1.4812(7)  .1764(4)  .8280(4)  .079 Uiso calc R 1 . H
  C4 1.4596(6)  .3125(4)  .9130(3)  .0576(14) Uani d . 1 . C
  H4A 1.5744(6)  .3356(4)  .9380(3)  .069 Uiso calc R 1 . H
  H4B 1.4040(6)  .2630(4)  .9580(3)  .069 Uiso calc R 1 . H
  C5 1.3395(6)  .4132(3)  .8955(3)  .0407(10) Uani d . 1 . C
  C6 1.4269(7)  .5095(4)  .8402(3)  .0551(13) Uani d . 1 . C
  H6A 1.4223(7)  .5795(4)  .8734(3)  .066 Uiso calc R 1 . H
  H6B 1.5475(7)  .4937(4)  .8192(3)  .066 Uiso calc R 1 . H
  C7 1.2868(7)  .4992(4)  .7621(3)  .0573(13) Uani d . 1 . C
  H7A 1.3371(7)  .4950(4)  .6992(3)  .069 Uiso calc R 1 . H
  H7B 1.1933(7)  .5545(4)  .7653(3)  .069 Uiso calc R 1 . H
  C8 1.2444(7)  .4490(4)  .9839(3)  .0601(14) Uani d . 1 . C
  H8A 1.171(3)  .5121(17)  .9703(6)  .090 Uiso calc R 1 . H
  H8B 1.3307(7)  .468(3)  1.0312(8)  .090 Uiso calc R 1 . H
  H8C 1.171(3)  .3899(10) 1.0064(13)  .090 Uiso calc R 1 . H
  C9  .9123(5)  .3693(3)  .6940(3)  .0400(9) Uani d . 1 . C
  C10  .9085(7)  .2792(4)  .6350(3)  .0510(12) Uani d . 1 . C
  H10  .9568(7)  .2121(4)  .6542(3)  .061 Uiso calc R 1 . H
  C11  .8316(7)  .2900(5)  .5468(3)  .0635(14) Uani d . 1 . C
  H11  .8279(7)  .2299(5)  .5061(3)  .076 Uiso calc R 1 . H
  C12  .7606(7)  .3892(4)  .5192(3)  .0573(13) Uani d . 1 . C
  H12  .7074(7)  .3955(4)  .4602(3)  .069 Uiso calc R 1 . H
  C13  .7673(7)  .4778(4)  .5771(3)  .0581(13) Uani d . 1 . C
  H13  .7205(7)  .5448(4)  .5570(3)  .070 Uiso calc R 1 . H
  C14  .8434(6)  .4697(4)  .6662(3)  .0505(12) Uani d . 1 . C
  H14  .8477(6)  .5304(4)  .7061(3)  .061 Uiso calc R 1 . H
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
  S  .0348(4)  .0669(6)  .0314(4)  -.0032(6)  .0021(6)  -.0012(5)
  O1  .083(3)  .081(2)  .051(2)  -.035(2)  -.013(2)  .031(2)
  O2  .048(2)  .139(4)  .049(2)  .030(2)  -.002(2)  -.036(2)
  O3A  .088(9)  .130(19)  .050(7)  .030(11)  .009(8)  -.047(9)
  O3B  .100(14)  .105(17)  .104(14)  .059(12)  -.056(11)  -.069(11)
  C1  .030(2)  .043(2)  .034(2)  .002(2)  .003(2)  -.001(2)
  C2  .043(3)  .071(3)  .045(2)  .004(3)  .006(2)  -.016(3)
  C3  .051(3)  .066(3)  .079(3)  .021(3)  -.008(3)  -.008(3)
  C4  .055(3)  .061(3)  .057(3)  .008(2)  -.013(2)  -.001(2)
  C5  .040(2)  .044(2)  .037(2)  -.003(2)  -.002(2)  -.003(2)
  C6  .056(3)  .055(3)  .054(3)  -.011(2)  -.002(2)  .002(2)
  C7  .063(3)  .054(3)  .055(3)  -.012(3)  -.008(3)  .016(2)
  C8  .057(3)  .087(4)  .037(2)  .000(3)  .000(2)  -.017(2)
  C9  .033(2)  .053(3)  .034(2)  -.006(2)  .003(2)  .001(2)
  C10  .063(3)  .045(3)  .044(2)  -.005(2)  -.006(2)  .004(2)
  C11  .075(4)  .064(3)  .051(3)  -.004(3)  -.012(3)  -.012(3)
  C12  .053(3)  .073(4)  .045(2)  -.002(3)  -.007(2)  .012(2)
  C13  .054(3)  .061(3)  .060(3)  .010(3)  -.006(3)  .013(3)
  C14  .041(2)  .054(3)  .057(3)  .006(2)  .000(2)  -.007(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S O2 1.426(4) yes
  S O1 1.444(3) yes
  S C9 1.769(4) yes
  S C1 1.780(4) yes
  O3A C2 1.18(2) no
  O3B C2 1.22(2) no
  C1 C2 1.531(6) no
  C1 C7 1.532(5) yes
  C1 C5 1.572(5) yes
  C2 C3 1.490(7) no
  C3 C4 1.501(6) no
  C4 C5 1.536(6) no
  C5 C8 1.506(6) yes
  C5 C6 1.551(6) yes
  C6 C7 1.530(6) yes
  C9 C10 1.376(6) no
  C9 C14 1.380(6) no
  C10 C11 1.384(6) no
  C11 C12 1.371(7) no
  C12 C13 1.353(7) no
  C13 C14 1.390(6) no