#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200666.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_2200666
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1041
_journal_page_last  o1042
_publ_section_title
;
(1S)-(-)-\b-Pinene
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  '\b-Pinene: Nopinene'
_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  7.5079(3)
_cell_length_b  9.3361(8)
_cell_length_c  12.4875(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  875.30(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  185(2)
_exptl_crystal_density_diffrn  1.034
_diffrn_ambient_temperature  185(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  .8191(3)  .1927(2)  .77499(17)  .0373(5) Uani d . 1 . . C
  H1  .8311  .0972  .7396  .045 Uiso calc R 1 . . H
  C2  .7957(3)  .1898(2)  .89424(17)  .0375(5) Uani d . 1 . . C
  C3  .8058(4)  .3355(2)  .94799(19)  .0468(6) Uani d . 1 . . C
  H3A  .9198  .3423  .9876  .056 Uiso calc R 1 . . H
  H3B  .7080  .3431 1.0009  .056 Uiso calc R 1 . . H
  C4  .7930(4)  .4633(2)  .86954(19)  .0480(6) Uani d . 1 . . C
  H4A  .6755  .5101  .8781  .058 Uiso calc R 1 . . H
  H4B  .8859  .5344  .8878  .058 Uiso calc R 1 . . H
  C5  .8159(3)  .4177(2)  .75372(18)  .0418(5) Uani d . 1 . . C
  H5  .8254  .4979  .7009  .050 Uiso calc R 1 . . H
  C6  .6809(3)  .2971(2)  .72334(16)  .0365(5) Uani d . 1 . . C
  C7  .9645(3)  .3039(3)  .7468(2)  .0477(6) Uani d . 1 . . C
  H7A 1.0586  .3142  .8018  .057 Uiso calc R 1 . . H
  H7B 1.0162  .2922  .6744  .057 Uiso calc R 1 . . H
  C8  .4944(3)  .3017(3)  .77088(19)  .0505(6) Uani d . 1 . . C
  H8B  .4308  .2134  .7526  .076 Uiso calc R 1 . . H
  H8C  .4298  .3842  .7418  .076 Uiso calc R 1 . . H
  H8D  .5025  .3106  .8489  .076 Uiso calc R 1 . . H
  C9  .6662(4)  .2773(3)  .60259(19)  .0557(7) Uani d . 1 . . C
  H9B  .6054  .1867  .5872  .084 Uiso calc R 1 . . H
  H9C  .7858  .2755  .5711  .084 Uiso calc R 1 . . H
  H9D  .5981  .3568  .5719  .084 Uiso calc R 1 . . H
  C10  .7721(4)  .0701(3)  .9487(2)  .0482(6) Uani d . 1 . . C
  H10B  .7693  -.0192  .9123  .072 Uiso calc R 1 . . H
  H10C  .7578  .0733 1.0242  .072 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  .0373(10)  .0307(9)  .0439(12)  .0025(10)  .0046(9)  -.0010(9)
  C2  .0309(10)  .0384(10)  .0433(11)  .0020(9)  -.0042(8)  .0034(9)
  C3  .0561(14)  .0482(14)  .0362(12)  -.0005(12)  -.0059(11)  -.0002(9)
  C4  .0619(16)  .0368(11)  .0452(14)  -.0034(11)  -.0035(11)  -.0050(9)
  C5  .0480(13)  .0346(10)  .0428(12)  -.0009(10)  .0044(11)  .0043(9)
  C6  .0391(11)  .0382(10)  .0321(10)  .0007(10)  .0014(8)  .0003(9)
  C7  .0374(12)  .0502(14)  .0555(14)  -.0026(10)  .0107(10)  .0004(13)
  C8  .0386(12)  .0696(17)  .0435(13)  .0054(13)  -.0017(9)  .0025(13)
  C9  .0717(18)  .0591(15)  .0363(12)  -.0023(15)  .0015(12)  .0010(10)
  C10  .0533(15)  .0446(12)  .0468(13)  .0030(11)  -.0080(11)  .0082(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 . 1.500(3) ?
  C1 C7 . 1.547(3) ?
  C1 C6 . 1.562(3) ?
  C1 H1 . 1.0000 ?
  C2 C10 . 1.320(3) ?
  C2 C3 . 1.519(3) ?
  C3 C4 . 1.547(3) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C4 C5 . 1.517(3) ?
  C4 H4A .  .9900 ?
  C4 H4B .  .9900 ?
  C5 C7 . 1.543(3) ?
  C5 C6 . 1.562(3) ?
  C5 H5 . 1.0000 ?
  C6 C8 . 1.521(3) ?
  C6 C9 . 1.523(3) ?
  C7 H7A .  .9900 ?
  C7 H7B .  .9900 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?
  C8 H8D .  .9800 ?
  C9 H9B .  .9800 ?
  C9 H9C .  .9800 ?
  C9 H9D .  .9800 ?
  C10 H10B .  .9500 ?
  C10 H10C .  .9500 ?
_cod_database_code 2200666