#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100971.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_8100971
loop_
_publ_author_name
'Oesterreich, Kai'
'Spitzner, Dietrich'
'Oeckler, Oliver'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of 3-hydroxy-8-methyltricyclo-[5.3.1.0^3,8^]undec-
5-en-2-one, C₁₂H₁₆O₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              293
_journal_page_last               294
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H16 O2'
_chemical_formula_weight         192.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 149.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.476(3)
_cell_length_b                   11.134(2)
_cell_length_c                   14.100(3)
_cell_measurement_temperature    93(2)
_cell_volume                     994.4(3)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.284
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.69298(15) 0.52105(9) 0.54466(13) 0.0225(2) Uani 1 d . . .
O2 O 0.44841(16) 0.69030(9) 0.47588(14) 0.0219(2) Uani 1 d . . .
H2 H 0.4223 0.6232 0.4805 0.033 Uiso 1 calc R . .
C1 C 0.7901(2) 0.71082(12) 0.55116(18) 0.0199(3) Uani 1 d . . .
H1 H 0.9287 0.6723 0.6416 0.024 Uiso 1 calc R . .
C2 C 0.6458(2) 0.62441(12) 0.49098(18) 0.0173(3) Uani 1 d . . .
C3 C 0.4354(2) 0.68093(12) 0.36517(18) 0.0168(3) Uani 1 d . . .
C4 C 0.2504(2) 0.60214(12) 0.19356(19) 0.0199(3) Uani 1 d . . .
H4A H 0.2797 0.5177 0.2334 0.024 Uiso 1 calc R . .
H4B H 0.1213 0.6278 0.1291 0.024 Uiso 1 calc R . .
C5 C 0.2137(2) 0.61029(13) 0.06042(18) 0.0211(3) Uani 1 d . . .
H5 H 0.1230 0.5534 -0.0380 0.025 Uiso 1 calc R . .
C6 C 0.3037(2) 0.69433(13) 0.07550(18) 0.0207(3) Uani 1 d . . .
H6 H 0.2748 0.6938 -0.0127 0.025 Uiso 1 calc R . .
C7 C 0.4487(2) 0.79029(12) 0.22380(18) 0.0182(3) Uani 1 d . . .
H7 H 0.4136 0.8678 0.1648 0.022 Uiso 1 calc R . .
C8 C 0.4226(2) 0.80776(12) 0.31233(18) 0.0176(3) Uani 1 d . . .
C9 C 0.6074(2) 0.88401(12) 0.49082(19) 0.0212(3) Uani 1 d . . .
H9A H 0.6140 0.9605 0.4602 0.025 Uiso 1 calc R . .
H9B H 0.5827 0.9033 0.5396 0.025 Uiso 1 calc R . .
C10 C 0.8191(2) 0.81719(13) 0.64209(19) 0.0241(3) Uani 1 d . . .
H10A H 0.8658 0.7873 0.7404 0.029 Uiso 1 calc R . .
H10B H 0.9283 0.8726 0.7007 0.029 Uiso 1 calc R . .
C11 C 0.6817(2) 0.75775(13) 0.37811(19) 0.0206(3) Uani 1 d . . .
H11A H 0.6859 0.6954 0.3313 0.025 Uiso 1 calc R . .
H11B H 0.7569 0.8297 0.4117 0.025 Uiso 1 calc R . .
C12 C 0.2145(2) 0.87086(13) 0.1767(2) 0.0235(3) Uani 1 d . . .
H12A H 0.0970 0.8256 0.0595 0.035 Uiso 1 calc R . .
H12B H 0.2164 0.9522 0.1517 0.035 Uiso 1 calc R . .
H12C H 0.1966 0.8752 0.2320 0.035 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.2149(17) . ?
O2 C3 1.4274(14) . ?
O2 H2 0.8400 . ?
C1 C2 1.5019(19) . ?
C1 C11 1.539(2) . ?
C1 C10 1.543(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.5522(19) . ?
C3 C4 1.526(2) . ?
C3 C8 1.5394(18) . ?
C4 C5 1.5038(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.3305(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.5500(17) . ?
C7 C11 1.555(2) . ?
C7 H7 1.0000 . ?
C8 C12 1.529(2) . ?
C8 C9 1.540(2) . ?
C9 C10 1.540(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
