#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006270.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_2006270
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  944
_journal_page_last  946
_publ_section_title
;
1-Acetyl-3-hydroxyadamantane and 1-Carboxy-3-hydroxyadamantane
;
loop_
_publ_author_name
 'Rath, Nigam P.'
 'Gu, Hong'
 'Murray, Robert W.'
_chemical_formula_sum  'C12 H18 O2'
_chemical_formula_weight  194.26
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  ' P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'
_cell_length_a  17.762(2)
_cell_length_b  6.7914(8)
_cell_length_c  8.5267(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1028.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.254
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0551
_refine_ls_wR_factor_obs   .1395
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 O1  .39684(12)  .2500 1.5151(2)  .0851(9) Uani d S 1 . O
 O2  .45783(9)  .2500  .8203(2)  .0515(5) Uani d S 1 . O
 C1  .39420(11)  .2500 1.2375(2)  .0303(5) Uani d S 1 . C
 C2  .44802(11)  .2500 1.0967(2)  .0315(5) Uani d S 1 . C
 C3  .40314(11)  .2500  .9440(2)  .0325(5) Uani d S 1 . C
 C4  .35348(9)  .4331(3)  .9365(2)  .0389(4) Uani d . 1 . C
 C5  .29877(8)  .4332(3) 1.0757(2)  .0375(4) Uani d . 1 . C
 C6  .24951(12)  .2500 1.0703(3)  .0427(6) Uani d S 1 . C
 C10  .34401(9)  .4349(3) 1.2288(2)  .0389(4) Uani d . 1 . C
 C11  .43403(13)  .2500 1.3958(2)  .0422(6) Uani d S 1 . C
 C12  .5173(2)  .2500 1.4051(3)  .0563(8) Uani d S 1 . C
 H2  .4348(19)  .2500  .729(5) .080(11) Uiso d S 1 . H
 H2A  .4786(9)  .133(3)   1.1015(19)  .041(5) Uiso d . 1 . H
 H4A  .3255(9)  .434(3) .831(2) .044(5) Uiso d . 1 . H
 H4B  .3845(11)  .549(3) .939(2) .056(6) Uiso d . 1 . H
 H5  .2648(8)  .566(3)   1.0758(16)  .027(4) Uiso d . 1 . H
 H6A  .2211(16)  .2500  .974(3) .056(8) Uiso d S 1 . H
 H6B  .2127(15)  .2500 1.158(4) .059(8) Uiso d S 1 . H
 H10A  .3756(10)  .557(3)   1.238(2) .048(5) Uiso d . 1 . H
 H10B  .3105(9)  .436(3)   1.319(2) .042(4) Uiso d . 1 . H
 H12A  .5318(17)  .2500 1.514(4) .069(9) Uiso d S 1 . H
 H12B  .5402(12)  .146(4)   1.350(3) .084(8) Uiso d . 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  .0596(12)  .174(3)  .0220(8)  .000  -.0003(8)  .000
 O2  .0394(8)  .092(2)  .0227(7)  .000  .0060(6)  .000
 C1  .0295(9)  .0414(13)  .0201(8)  .000  -.0006(7)  .000
 C2  .0268(9)  .0461(14)  .0216(8)  .000  -.0006(7)  .000
 C3  .0300(9)  .0483(14)  .0191(8)  .000  .0006(7)  .000
 C4  .0404(8)  .0422(11)  .0341(7)  -.0013(7)  -.0041(6)  .0096(7)
 C5  .0355(7)  .0371(10)  .0399(7)  .0102(7)  -.0016(6)  .0006(7)
 C6  .0281(10)  .060(2)  .0397(11)  .000  -.0027(9)  .000
 C10  .0419(8)  .0414(10)  .0334(7)  .0039(8)  .0018(6)  -.0090(7)
 C11  .0457(12)  .056(2)  .0245(9)  .000  -.0045(8)  .000
 C12  .0465(14)  .090(3)  .0325(11)  .000  -.0136(10)  .000
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 C11 . 1.213(3) yes
 O2 C3 . 1.434(2) yes
 O2 H2 .  .88(4) ?
 C1 C11 . 1.524(3) yes
 C1 C2 . 1.535(3) ?
 C1 C10 . 1.542(2) ?
 C1 C10 7_565 1.542(2) ?
 C2 C3 . 1.527(3) ?
 C2 H2A .  .96(2) ?
 C3 C4 . 1.526(2) ?
 C3 C4 7_565 1.526(2) ?
 C4 C5 . 1.534(2) ?
 C4 H4A . 1.03(2) ?
 C4 H4B .  .96(2) ?
 C5 C6 . 1.522(2) ?
 C5 C10 . 1.533(2) ?
 C5 H5 . 1.09(2) ?
 C6 C5 7_565 1.521(2) ?
 C6 H6A .  .97(3) ?
 C6 H6B .  .99(3) ?
 C10 H10A . 1.01(2) ?
 C10 H10B .  .97(2) ?
 C11 C12 . 1.481(4) yes
 C12 H12A .  .96(3) ?
 C12 H12B .  .94(2) ?
_cod_database_code 2006270