#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200665.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_2200665
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1039
_journal_page_last  o1040
_publ_section_title
;
(1S)-(-)-\a-Pinene
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  \a-Pinene
_chemical_formula_moiety  'C10 H16'
_chemical_formula_sum  'C10 H16'
_chemical_formula_iupac  'C10 H16'
_chemical_formula_weight  136.23
_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  7.1944(6)
_cell_length_b  7.5920(3)
_cell_length_c  15.9190(15)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  869.49(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.041
_diffrn_ambient_temperature  203(2)
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
  C1  .8184(3)  -.0414(3)  .34005(13)  .0381(5) Uani d . 1 . . C
  H1  .8467  -.1469  .3058  .046 Uiso calc R 1 . . H
  C2  .7443(3)  -.0758(3)  .42735(12)  .0389(5) Uani d . 1 . . C
  C3  .7112(3)  .0642(3)  .47423(13)  .0432(6) Uani d . 1 . . C
  H3  .6684  .0501  .5296  .052 Uiso calc R 1 . . H
  C4  .7418(3)  .2465(3)  .43954(13)  .0434(5) Uani d . 1 . . C
  H4A  .8282  .3111  .4758  .052 Uiso calc R 1 . . H
  H4B  .6236  .3107  .4385  .052 Uiso calc R 1 . . H
  C5  .8211(3)  .2352(3)  .35071(13)  .0397(5) Uani d . 1 . . C
  H5  .8524  .3495  .3243  .048 Uiso calc R 1 . . H
  C6  .7035(3)  .1064(3)  .29525(12)  .0363(5) Uani d . 1 . . C
  C7  .9778(3)  .0946(3)  .34910(14)  .0449(5) Uani d . 1 . . C
  H7A 1.0603  .1021  .3002  .054 Uiso calc R 1 . . H
  H7B 1.0483  .0850  .4016  .054 Uiso calc R 1 . . H
  C8  .4934(3)  .1089(3)  .30463(14)  .0439(5) Uani d . 1 . . C
  H8A  .4397  .0156  .2709  .066 Uiso calc R 1 . . H
  H8B  .4457  .2217  .2859  .066 Uiso calc R 1 . . H
  H8C  .4608  .0911  .3631  .066 Uiso calc R 1 . . H
  C9  .7516(3)  .1208(3)  .20215(13)  .0531(6) Uani d . 1 . . C
  H9A  .6926  .0254  .1717  .080 Uiso calc R 1 . . H
  H9D  .8853  .1135  .1951  .080 Uiso calc R 1 . . H
  H9B  .7075  .2327  .1805  .080 Uiso calc R 1 . . H
  C10  .7134(4)  -.2629(3)  .45502(15)  .0563(7) Uani d . 1 . . C
  H10D  .6757  -.2644  .5135  .084 Uiso calc R 1 . . H
  H10A  .8278  -.3292  .4485  .084 Uiso calc R 1 . . H
  H10B  .6168  -.3159  .4208  .084 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
  C1  .0322(10)  .0374(12)  .0447(11)  .0054(8)  -.0009(10)  -.0060(9)
  C2  .0323(10)  .0383(13)  .0461(11)  .0045(10)  -.0050(9)  .0055(9)
  C3  .0411(11)  .0525(15)  .0361(10)  .0028(11)  .0007(9)  .0066(9)
  C4  .0455(13)  .0395(13)  .0452(11)  -.0026(10)  -.0005(11)  -.0066(8)
  C5  .0380(11)  .0343(11)  .0468(11)  -.0041(9)  .0015(10)  .0029(9)
  C6  .0347(10)  .0345(11)  .0396(10)  .0019(9)  -.0009(9)  .0015(9)
  C7  .0293(9)  .0570(13)  .0485(12)  -.0006(11)  .0012(9)  .0006(12)
  C8  .0339(10)  .0456(13)  .0520(12)  .0018(10)  -.0041(9)  .0022(11)
  C9  .0535(13)  .0614(15)  .0445(12)  .0019(13)  .0015(11)  -.0002(11)
  C10  .0542(15)  .0461(15)  .0685(16)  -.0007(12)  -.0062(13)  .0144(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.511(3) ?
  C1 C7 . 1.549(3) ?
  C1 C6 . 1.566(3) ?
  C1 H1 .  .9900 ?
  C2 C3 . 1.320(3) ?
  C2 C10 . 1.504(3) ?
  C3 C4 . 1.506(3) ?
  C3 H3 .  .9400 ?
  C4 C5 . 1.527(3) ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C5 C7 . 1.553(3) ?
  C5 C6 . 1.566(3) ?
  C5 H5 .  .9900 ?
  C6 C8 . 1.519(2) ?
  C6 C9 . 1.526(3) ?
  C7 H7A .  .9800 ?
  C7 H7B .  .9800 ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C8 H8C .  .9700 ?
  C9 H9A .  .9700 ?
  C9 H9D .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10D .  .9700 ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
_cod_database_code 2200665