#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011280.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_2011280
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1056
_journal_page_last  1056
_publ_section_title
;
(-)-(1R,2S,2'R,5R)-2-(1-Hydroxyprop-2-yl)-5-methylcyclohexanol. Corrigendum
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'K\"orner, Ferdinand'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Kreiser, Wolfgang'
_chemical_formula_moiety  'C10 H20 O2'
_chemical_formula_sum  'C10 H20 O2'
_chemical_formula_weight  172.26
_symmetry_cell_setting  monoclinic
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(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.095
_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  .40833(18)  .3316(2)  .35093(19)  .0553(5) Uani d . 1 . . O
  H1  .4230  .4567  .3605  .083 Uiso calc R 1 . . H
  O1'  .4694(2)  -.2645(2)  .37048(18)  .0678(6) Uani d . 1 . . O
  H1'  .5129  -.2297  .4528  .102 Uiso calc R 1 . . H
  C1  .2434(2)  .2922(3)  .2694(2)  .0450(6) Uani d . 1 . . C
  H1A  .2238  .3614  .1775  .054 Uiso calc R 1 . . H
  C1'  .4989(3)  -.1110(4)  .2770(3)  .0592(6) Uani d . 1 . . C
  H1'1  .5702  -.1672  .2256  .071 Uiso calc R 1 . . H
  H1'2  .5534  .0065  .3318  .071 Uiso calc R 1 . . H
  C2  .2225(3)  .0607(3)  .2438(2)  .0446(6) Uani d . 1 . . C
  H2  .2411  -.0048  .3368  .053 Uiso calc R 1 . . H
  C2'  .3418(3)  -.0403(3)  .1730(2)  .0502(6) Uani d . 1 . . C
  H2'  .2877  -.1650  .1254  .060 Uiso calc R 1 . . H
  C3  .0450(3)  .0174(4)  .1604(2)  .0609(7) Uani d . 1 . . C
  H3A  .0236  .0765  .0663  .073 Uiso calc R 1 . . H
  H3B  .0292  -.1309  .1499  .073 Uiso calc R 1 . . H
  C3'  .3791(3)  .0932(4)  .0584(3)  .0681(8) Uani d . 1 . . C
  H3'1  .4409  .2121  .1014  .102 Uiso calc R 1 . . H
  H3'2  .2789  .1373  -.0079  .102 Uiso calc R 1 . . H
  H3'3  .4410  .0140  .0096  .102 Uiso calc R 1 . . H
  C4  -.0768(3)  .1050(4)  .2310(3)  .0659(8) Uani d . 1 . . C
  H4A  -.1864  .0805  .1704  .079 Uiso calc R 1 . . H
  H4B  -.0651  .0334  .3199  .079 Uiso calc R 1 . . H
  C5  -.0529(3)  .3352(4)  .2594(3)  .0601(7) Uani d . 1 . . C
  H5  -.0746  .4055  .1677  .072 Uiso calc R 1 . . H
  C5A  -.1712(3)  .4215(6)  .3354(3)  .0899(10) Uani d . 1 . . C
  H5A1  -.2812  .3947  .2795  .135 Uiso calc R 1 . . H
  H5A2  -.1551  .5680  .3481  .135 Uiso calc R 1 . . H
  H5A3  -.1516  .3561  .4263  .135 Uiso calc R 1 . . H
  C6  .1243(3)  .3769(4)  .3423(2)  .0553(6) Uani d . 1 . . C
  H6A  .1406  .5249  .3548  .066 Uiso calc R 1 . . H
  H6B  .1465  .3149  .4356  .066 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  .0504(10)  .0389(8)  .0707(11)  -.0058(7)  .0085(8)  -.0043(7)
  O1'  .0800(13)  .0374(9)  .0742(12)  -.0061(8)  .0038(10)  .0021(8)
  C1  .0415(13)  .0419(13)  .0489(13)  -.0007(10)  .0087(11)  .0020(10)
  C1'  .0589(16)  .0423(13)  .0765(16)  -.0006(11)  .0199(13)  -.0046(12)
  C2  .0465(14)  .0391(13)  .0463(12)  -.0045(10)  .0105(11)  .0007(10)
  C2'  .0532(15)  .0404(13)  .0562(14)  -.0031(10)  .0145(12)  -.0073(10)
  C3  .0564(17)  .0560(14)  .0681(16)  -.0105(12)  .0146(14)  -.0116(13)
  C3'  .0762(18)  .0692(18)  .0643(16)  .0017(13)  .0288(14)  -.0007(13)
  C4  .0457(15)  .0751(18)  .0748(17)  -.0080(12)  .0142(13)  -.0043(14)
  C5  .0526(15)  .0684(17)  .0587(15)  .0093(13)  .0153(12)  .0021(13)
  C5A  .063(2)  .112(3)  .098(2)  .0151(17)  .0303(17)  -.014(2)
  C6  .0590(15)  .0466(14)  .0590(14)  .0036(11)  .0150(12)  -.0039(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
  O1 C1 . 1.433(3) ?
  O1 H1 .  .8200 ?
  O1' C1' . 1.425(3) ?
  O1' H1' .  .8200 ?
  C1 C6 . 1.510(3) ?
  C1 C2 . 1.520(3) ?
  C1 H1A .  .9800 ?
  C1' C2' . 1.508(3) ?
  C1' H1'1 .  .9700 ?
  C1' H1'2 .  .9700 ?
  C2 C3 . 1.532(3) ?
  C2 C2' . 1.539(3) ?
  C2 H2 .  .9800 ?
  C2' C3' . 1.527(3) ?
  C2' H2' .  .9800 ?
  C3 C4 . 1.521(3) ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C3' H3'1 .  .9600 ?
  C3' H3'2 .  .9600 ?
  C3' H3'3 .  .9600 ?
  C4 C5 . 1.517(4) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.527(3) ?
  C5 C5A . 1.529(3) ?
  C5 H5 .  .9800 ?
  C5A H5A1 .  .9600 ?
  C5A H5A2 .  .9600 ?
  C5A H5A3 .  .9600 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
_cod_database_code 2011280