#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008572.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_2008572
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  980
_journal_page_last  983
_publ_section_title
;
Two new 2,3-substituted 5-norbornenes
;
loop_
_publ_author_name
  'Zukerman-Schpector*, J.'
  'Gruber, Jonas'
  'Camilo, Fernanda Ferraz'
_chemical_formula_moiety  'C16 H18 O S'
_chemical_formula_sum  'C16 H18 O S'
_chemical_formula_weight  258.36
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.7630(10)
_cell_length_b  10.153(2)
_cell_length_c  12.022(2)
_cell_angle_alpha  83.370(10)
_cell_angle_beta  86.460(10)
_cell_angle_gamma  78.830(10)
_cell_volume  684.9(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.253
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_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S  .20124(14)  -.00638(7)  .75053(7)  .0685(3) Uani d . 1 . . S
  O  -.0871(3)  .22650(19)  .72346(18)  .0723(6) Uani d . 1 . . O
  C1  .3877(4)  .1584(2)  .9162(2)  .0480(6) Uani d . 1 . . C
  H1  .4946  .0718  .9091  .058 Uiso calc R 1 . . H
  C2  .2805(4)  .2343(2)  .80540(18)  .0408(5) Uani d . 1 . . C
  H2  .4110  .2384  .7496  .049 Uiso calc R 1 . . H
  C3  .1846(4)  .3809(2)  .83662(18)  .0412(5) Uani d . 1 . . C
  H3  .0113  .3982  .8363  .049 Uiso calc R 1 . . H
  C4  .2608(4)  .3687(2)  .96014(19)  .0454(6) Uani d . 1 . . C
  H4  .2650  .4540  .9899  .055 Uiso calc R 1 . . H
  C5  .1115(4)  .2791(3) 1.0276(2)  .0523(6) Uani d . 1 . . C
  H5  -.0109  .3066 1.0788  .063 Uiso calc R 1 . . H
  C6  .1848(4)  .1554(3) 1.0013(2)  .0521(6) Uani d . 1 . . C
  H6  .1229  .0798 1.0299  .063 Uiso calc R 1 . . H
  C7  .4986(4)  .2688(3)  .9559(2)  .0513(6) Uani d . 1 . . C
  H7A  .6130  .3003  .9018  .062 Uiso calc R 1 . . H
  H7B  .5671  .2433 1.0288  .062 Uiso calc R 1 . . H
  C8  .1021(4)  .1686(2)  .75692(19)  .0455(6) Uani d . 1 . . C
  C9  -.0403(6)  -.0497(3)  .6858(3)  .0776(9) Uani d . 1 . . C
  H9A  -.1833  -.0251  .7300  .116 Uiso calc R 1 . . H
  H9B  -.0104  -.1452  .6805  .116 Uiso calc R 1 . . H
  H9C  -.0569  -.0022  .6121  .116 Uiso calc R 1 . . H
  C10  .2742(4)  .4877(2)  .75597(18)  .0406(5) Uani d . 1 . . C
  C11  .1829(5)  .5205(2)  .6501(2)  .0533(7) Uani d . 1 . . C
  H11  .0632  .4788  .6308  .064 Uiso calc R 1 . . H
  C12  .2661(5)  .6137(3)  .5728(2)  .0602(7) Uani d . 1 . . C
  H12  .2022  .6325  .5023  .072 Uiso calc R 1 . . H
  C13  .4410(5)  .6794(2)  .5974(2)  .0541(7) Uani d . 1 . . C
  C14  .5293(5)  .6487(3)  .7028(2)  .0572(7) Uani d . 1 . . C
  H14  .6464  .6921  .7225  .069 Uiso calc R 1 . . H
  C15  .4483(4)  .5549(3)  .7804(2)  .0523(6) Uani d . 1 . . C
  H15  .5127  .5365  .8508  .063 Uiso calc R 1 . . H
  C16  .5341(6)  .7808(3)  .5133(3)  .0808(9) Uani d . 1 . . C
  H16A  .4501  .7911  .4453  .121 Uiso calc R 1 . . H
  H16B  .6997  .7496  .4976  .121 Uiso calc R 1 . . H
  H16C  .5115  .8662  .5433  .121 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  .0731(5)  .0473(4)  .0876(6)  -.0107(3)  -.0100(4)  -.0150(4)
  O  .0603(12)  .0632(12)  .0966(16)  -.0032(10)  -.0307(11)  -.0224(11)
  C1  .0417(13)  .0482(14)  .0501(14)  .0003(11)  -.0067(11)  -.0003(11)
  C2  .0374(12)  .0452(13)  .0389(13)  -.0068(10)  .0013(10)  -.0042(10)
  C3  .0347(12)  .0456(13)  .0438(13)  -.0057(10)  -.0044(10)  -.0085(10)
  C4  .0444(13)  .0516(14)  .0411(13)  -.0080(11)  -.0054(11)  -.0080(11)
  C5  .0452(14)  .0690(18)  .0410(14)  -.0076(13)  -.0005(11)  -.0045(12)
  C6  .0515(15)  .0605(17)  .0433(14)  -.0138(13)  -.0071(12)  .0073(12)
  C7  .0410(13)  .0669(17)  .0461(14)  -.0097(12)  -.0101(11)  -.0026(12)
  C8  .0514(15)  .0473(14)  .0390(13)  -.0121(12)  .0013(11)  -.0063(11)
  C9  .090(2)  .069(2)  .083(2)  -.0306(17)  -.0046(18)  -.0238(17)
  C10  .0408(13)  .0403(12)  .0405(13)  -.0037(11)  -.0059(10)  -.0076(10)
  C11  .0624(16)  .0476(14)  .0524(16)  -.0148(12)  -.0160(13)  -.0016(12)
  C12  .082(2)  .0567(16)  .0426(15)  -.0135(15)  -.0178(14)  .0010(12)
  C13  .0672(17)  .0464(14)  .0475(15)  -.0100(13)  .0048(13)  -.0054(12)
  C14  .0587(16)  .0546(16)  .0629(18)  -.0213(13)  -.0045(14)  -.0069(13)
  C15  .0572(16)  .0575(16)  .0455(15)  -.0170(13)  -.0129(12)  -.0025(12)
  C16  .108(3)  .069(2)  .067(2)  -.0290(18)  .0118(18)  -.0005(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S C8 1.766(2) yes
  S C9 1.785(3) yes
  O C8 1.203(3) yes
  C1 C6 1.508(3) no
  C1 C7 1.527(3) no
  C1 C2 1.559(3) no
  C2 C8 1.507(3) no
  C2 C3 1.564(3) no
  C3 C10 1.515(3) no
  C3 C4 1.559(3) no
  C4 C5 1.507(3) no
  C4 C7 1.541(3) no
  C5 C6 1.314(3) yes
  C10 C15 1.381(3) no
  C10 C11 1.387(3) no
  C11 C12 1.381(4) no
  C12 C13 1.375(4) no
  C13 C14 1.375(3) no
  C13 C16 1.509(4) no
  C14 C15 1.381(4) no