#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200617.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_2200617
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1034
_journal_page_last  o1035
_publ_section_title
;
(1R)-(-)-Fenchone
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  (1R)-(-)-Fenchone
_chemical_formula_moiety  'C10 H16 O'
_chemical_formula_sum  'C10 H16 O'
_chemical_formula_iupac  'C10 H16 O'
_chemical_formula_weight  152.23
_chemical_melting_point  278
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.0520(7)
_cell_length_b  10.2748(7)
_cell_length_c  7.1621(9)
_cell_angle_alpha  90.00
_cell_angle_beta  91.335(4)
_cell_angle_gamma  90.00
_cell_volume  445.24(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.135
_diffrn_ambient_temperature  150(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
  O1  .3206(5)  .6557(3)  .9979(4)  .0382(8) Uani d . 1 . . O
  C1  .2451(6)  .7491(4)  .6890(5)  .0288(9) Uani d . 1 . . C
  C2  .2344(6)  .7388(3)  .8999(5)  .0269(8) Uani d . 1 . . C
  C3  .0983(6)  .8536(4)  .9685(5)  .0282(8) Uani d . 1 . . C
  C4  .0405(6)  .9233(4)  .7811(5)  .0270(8) Uani d . 1 . . C
  H4  -.0912  .9818  .7855  .032 Uiso calc R 1 . . H
  C5  .2476(6)  .9870(4)  .7011(5)  .0297(9) Uani d . 1 . . C
  H5A  .3206 1.0451  .7939  .036 Uiso calc R 1 . . H
  H5B  .2107 1.0375  .5868  .036 Uiso calc R 1 . . H
  C6  .3949(6)  .8690(4)  .6567(5)  .0312(8) Uani d . 1 . . C
  H6A  .5269  .8666  .7409  .037 Uiso calc R 1 . . H
  H6B  .4436  .8722  .5257  .037 Uiso calc R 1 . . H
  C7  .0140(6)  .8069(4)  .6455(5)  .0294(8) Uani d . 1 . . C
  H7A  -.1073  .7476  .6800  .035 Uiso calc R 1 . . H
  H7B  -.0048  .8345  .5136  .035 Uiso calc R 1 . . H
  C8  .3129(8)  .6255(4)  .5892(6)  .0380(10) Uani d . 1 . . C
  H8A  .3125  .6410  .4542  .057 Uiso calc R 1 . . H
  H8B  .2084  .5557  .6171  .057 Uiso calc R 1 . . H
  H8C  .4617  .6000  .6320  .057 Uiso calc R 1 . . H
  C9  -.1120(7)  .8032(4) 1.0608(5)  .0331(9) Uani d . 1 . . C
  H9A  -.1984  .7514  .9703  .050 Uiso calc R 1 . . H
  H9B  -.2007  .8771 1.1022  .050 Uiso calc R 1 . . H
  H9C  -.0710  .7489 1.1686  .050 Uiso calc R 1 . . H
  C10  .2299(7)  .9334(4) 1.1118(5)  .0354(9) Uani d . 1 . . C
  H10A  .3686  .9623 1.0572  .053 Uiso calc R 1 . . H
  H10B  .2626  .8798 1.2222  .053 Uiso calc R 1 . . H
  H10C  .1433 1.0095 1.1481  .053 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
  O1  .0414(17)  .0372(16)  .0360(15)  .0090(13)  .0021(11)  .0087(13)
  C1  .0282(19)  .033(2)  .0250(19)  .0018(15)  .0037(14)  .0006(15)
  C2  .0249(18)  .0267(17)  .0292(18)  -.0019(14)  .0024(14)  .0023(16)
  C3  .0284(18)  .0318(19)  .0246(16)  -.0006(16)  .0051(13)  .0005(15)
  C4  .0278(18)  .0279(17)  .0254(17)  .0028(15)  .0022(13)  .0031(15)
  C5  .034(2)  .0290(18)  .0264(19)  -.0005(15)  .0051(15)  .0035(14)
  C6  .0312(19)  .0349(19)  .0277(17)  .0028(17)  .0067(14)  .0015(17)
  C7  .0284(19)  .0330(18)  .0267(18)  .0014(15)  .0001(14)  -.0036(15)
  C8  .043(2)  .036(2)  .036(2)  .0057(18)  .0070(17)  -.0060(18)
  C9  .031(2)  .0334(19)  .035(2)  -.0015(16)  .0112(15)  .0000(16)
  C10  .039(2)  .038(2)  .0298(19)  -.0048(19)  .0029(16)  -.0033(17)
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
  O1 C2 . 1.216(4) no
  C1 C2 . 1.517(5) no
  C1 C8 . 1.518(5) no
  C1 C7 . 1.545(5) no
  C1 C6 . 1.550(5) no
  C2 C3 . 1.527(5) no
  C3 C10 . 1.524(5) no
  C3 C9 . 1.538(5) no
  C3 C4 . 1.554(5) no
  C4 C5 . 1.537(5) no
  C4 C7 . 1.546(5) no
  C4 H4 . 1.000 no
  C5 C6 . 1.542(6) no
  C5 H5A .  .990 no
  C5 H5B .  .990 no
  C6 H6A .  .990 no
  C6 H6B .  .990 no
  C7 H7A .  .990 no
  C7 H7B .  .990 no
  C8 H8A .  .980 no
  C8 H8B .  .980 no
  C8 H8C .  .980 no
  C9 H9A .  .980 no
  C9 H9B .  .980 no
  C9 H9C .  .980 no
  C10 H10A .  .980 no
  C10 H10B .  .980 no
  C10 H10C .  .980 no