#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010544.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_2010544
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  74
_journal_page_last  75
_publ_section_title
;
(-)-(1R,2S,2'R,5R)-2-(1-Hydroxyprop-2-yl)-5-methylcyclohexanol
;
loop_
_publ_author_name
  'K\"orner, Ferdinand'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Kreiser, Wolfgang'
_chemical_formula_sum  'C10 H20 O2'
_chemical_formula_weight  172.26
_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  8.5710(7)
_cell_length_b  6.4665(3)
_cell_length_c  9.8502(8)
_cell_angle_alpha  90.00
_cell_angle_beta  106.783(3)
_cell_angle_gamma  90.00
_cell_volume  522.69(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.094
_diffrn_ambient_temperature  291.0(10)
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  .4074(3)  .3324(3)  .3519(2)  .0543(6) Uani d . 1 . . O
  H1  .4705  .2855  .3109  .081 Uiso calc R 1 . . H
  O1'  .4684(3)  -.2647(3)  .3710(2)  .0656(7) Uani d . 1 . . O
  H1'  .5005  -.2225  .4529  .098 Uiso calc R 1 . . H
  C1  .2435(3)  .2921(4)  .2697(3)  .0454(7) Uani d . 1 . . C
  H1A  .2243  .3616  .1779  .068 Uiso calc R 1 . . H
  C1'  .4996(4)  -.1111(5)  .2767(4)  .0597(9) Uani d . 1 . . C
  H1'1  .5703  -.1684  .2252  .090 Uiso calc R 1 . . H
  H1'2  .5546  .0064  .3312  .090 Uiso calc R 1 . . H
  C2  .2228(4)  .0607(4)  .2436(3)  .0446(7) Uani d . 1 . . C
  H2  .2413  -.0048  .3366  .067 Uiso calc R 1 . . H
  C2'  .3418(4)  -.0407(5)  .1731(3)  .0500(8) Uani d . 1 . . C
  H2'  .2876  -.1654  .1255  .075 Uiso calc R 1 . . H
  C3  .0450(4)  .0174(6)  .1605(3)  .0617(9) Uani d . 1 . . C
  H3A  .0236  .0764  .0664  .093 Uiso calc R 1 . . H
  H3B  .0293  -.1309  .1500  .093 Uiso calc R 1 . . H
  C3'  .3798(5)  .0934(6)  .0582(4)  .0664(10) Uani d . 1 . . C
  H3'1  .4429  .2112  .1014  .100 Uiso calc R 1 . . H
  H3'2  .2798  .1392  -.0075  .100 Uiso calc R 1 . . H
  H3'3  .4406  .0136  .0087  .100 Uiso calc R 1 . . H
  C4  -.0773(4)  .1048(6)  .2308(4)  .0667(10) Uani d . 1 . . C
  H4A  -.0659  .0332  .3197  .100 Uiso calc R 1 . . H
  H4B  -.1869  .0804  .1699  .100 Uiso calc R 1 . . H
  C5  -.0532(4)  .3351(6)  .2591(4)  .0596(9) Uani d . 1 . . C
  H5  -.0749  .4054  .1674  .089 Uiso calc R 1 . . H
  C5A  -.1721(5)  .4205(9)  .3350(5)  .0889(14) Uani d . 1 . . C
  H5A1  -.1553  .3510  .4242  .133 Uiso calc R 1 . . H
  H5A2  -.2819  .3980  .2772  .133 Uiso calc R 1 . . H
  H5A3  -.1536  .5660  .3511  .133 Uiso calc R 1 . . H
  C6  .1249(4)  .3767(5)  .3423(3)  .0541(8) Uani d . 1 . . C
  H6A  .1413  .5247  .3548  .081 Uiso calc R 1 . . H
  H6B  .1471  .3147  .4356  .081 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  .0465(12)  .0449(12)  .0684(14)  -.0030(9)  .0116(10)  -.0059(10)
  O1'  .0796(17)  .0377(11)  .0688(15)  -.0050(10)  .0044(13)  .0012(10)
  C1  .0427(16)  .0411(15)  .0492(16)  -.0009(13)  .0085(14)  .0008(12)
  C1'  .059(2)  .0380(16)  .080(2)  -.0011(14)  .0175(17)  -.0044(15)
  C2  .0456(17)  .0377(16)  .0484(16)  -.0061(13)  .0105(14)  .0017(13)
  C2'  .0527(18)  .0388(15)  .0571(18)  -.0041(12)  .0138(15)  -.0077(13)
  C3  .057(2)  .059(2)  .066(2)  -.0104(16)  .0123(17)  -.0158(17)
  C3'  .075(2)  .065(2)  .064(2)  -.0004(17)  .0262(19)  -.0015(16)
  C4  .045(2)  .074(2)  .079(2)  -.0092(16)  .0149(18)  -.0065(19)
  C5  .0513(19)  .068(2)  .0591(19)  .0098(17)  .0146(15)  .0016(16)
  C5A  .064(3)  .113(4)  .096(3)  .017(2)  .033(2)  -.014(3)
  C6  .0576(19)  .0455(16)  .0579(18)  .0031(14)  .0145(15)  -.0043(14)
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 C1 . 1.429(4) ?
  O1 H1 .  .8200 ?
  O1' C1' . 1.437(4) ?
  O1' H1' .  .8200 ?
  C1 C6 . 1.505(4) ?
  C1 C2 . 1.520(4) ?
  C1 H1A .  .9800 ?
  C1' C2' . 1.510(5) ?
  C1' H1'1 .  .9700 ?
  C1' H1'2 .  .9700 ?
  C2 C2' . 1.536(4) ?
  C2 C3 . 1.533(4) ?
  C2 H2 .  .9800 ?
  C2' C3' . 1.534(4) ?
  C2' H2' .  .9800 ?
  C3 C4 . 1.522(5) ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C3' H3'1 .  .9600 ?
  C3' H3'2 .  .9600 ?
  C3' H3'3 .  .9600 ?
  C4 C5 . 1.518(6) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C5A . 1.530(5) ?
  C5 C6 . 1.534(4) ?
  C5 H5 .  .9800 ?
  C5A H5A1 .  .9600 ?
  C5A H5A2 .  .9600 ?
  C5A H5A3 .  .9600 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?