#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100274.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_4100274
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C17 H26 O2'
_chemical_formula_weight         262.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.447(2)
_cell_angle_beta                 101.757(2)
_cell_angle_gamma                98.479(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6245(9)
_cell_length_b                   9.0143(11)
_cell_length_c                   11.5451(14)
_cell_measurement_temperature    193(2)
_cell_volume                     749.82(16)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.03137(12) 0.31840(10) 0.88961(8) 0.0278(2) Uani 1 1 d . . .
O2 O 0.84513(14) 0.59855(10) 0.85500(8) 0.0303(2) Uani 1 1 d . . .
H15 H 0.8949 0.6246 0.9295 0.045 Uiso 1 1 calc R . .
C1 C 0.97890(17) 0.37470(14) 0.68875(10) 0.0251(3) Uani 1 1 d . . .
C2 C 0.93700(16) 0.36475(13) 0.81148(10) 0.0219(2) Uani 1 1 d . . .
C3 C 0.76790(16) 0.43597(14) 0.82319(11) 0.0245(3) Uani 1 1 d . . .
C4 C 0.66838(19) 0.39414(16) 0.91800(12) 0.0312(3) Uani 1 1 d . . .
H4A H 0.6086 0.4805 0.9441 0.037 Uiso 1 1 calc R . .
H4B H 0.7614 0.3874 0.9895 0.037 Uiso 1 1 calc R . .
C5 C 0.52343(18) 0.24557(17) 0.88348(13) 0.0338(3) Uani 1 1 d . . .
H5A H 0.4590 0.2442 0.9496 0.041 Uiso 1 1 calc R . .
H5B H 0.4326 0.2496 0.8100 0.041 Uiso 1 1 calc R . .
C6 C 0.59037(17) 0.09625(16) 0.85951(12) 0.0297(3) Uani 1 1 d . . .
C7 C 0.52377(17) -0.00268(16) 0.75296(13) 0.0313(3) Uani 1 1 d . . .
H7 H 0.4350 0.0281 0.6964 0.038 Uiso 1 1 calc R . .
C8 C 0.5706(2) -0.15597(16) 0.71078(15) 0.0365(3) Uani 1 1 d . . .
H8A H 0.4577 -0.2356 0.6843 0.044 Uiso 1 1 calc R . .
H8B H 0.6524 -0.1827 0.7790 0.044 Uiso 1 1 calc R . .
C9 C 0.66523(19) -0.15463(15) 0.60495(13) 0.0339(3) Uani 1 1 d . . .
H9A H 0.6908 -0.2582 0.5777 0.041 Uiso 1 1 calc R . .
H9B H 0.5818 -0.1307 0.5361 0.041 Uiso 1 1 calc R . .
C10 C 0.84140(18) -0.03839(15) 0.64018(11) 0.0289(3) Uani 1 1 d . . .
C11 C 0.85127(18) 0.08884(15) 0.59658(11) 0.0287(3) Uani 1 1 d . . .
H11 H 0.7452 0.0986 0.5411 0.034 Uiso 1 1 calc R . .
C12 C 1.01193(18) 0.21810(15) 0.62577(12) 0.0294(3) Uani 1 1 d . . .
H12A H 1.0476 0.2296 0.5496 0.035 Uiso 1 1 calc R . .
H12B H 1.1157 0.1905 0.6789 0.035 Uiso 1 1 calc R . .
C13 C 0.80965(19) 0.42572(16) 0.61998(11) 0.0307(3) Uani 1 1 d . . .
H13A H 0.8400 0.5349 0.6157 0.037 Uiso 1 1 calc R . .
H13B H 0.7664 0.3625 0.5364 0.037 Uiso 1 1 calc R . .
C14 C 0.66181(18) 0.40312(16) 0.69171(12) 0.0302(3) Uani 1 1 d . . .
H14A H 0.5773 0.4755 0.6798 0.036 Uiso 1 1 calc R . .
H14B H 0.5907 0.2967 0.6661 0.036 Uiso 1 1 calc R . .
C15 C 1.1554(2) 0.49468(17) 0.71182(14) 0.0358(3) Uani 1 1 d . . .
H15A H 1.1376 0.5947 0.7525 0.054 Uiso 1 1 calc R . .
H15B H 1.1853 0.5029 0.6343 0.054 Uiso 1 1 calc R . .
H15C H 1.2555 0.4628 0.7633 0.054 Uiso 1 1 calc R . .
C16 C 0.7240(2) 0.06592(19) 0.96395(14) 0.0402(4) Uani 1 1 d . . .
H16A H 0.7395 -0.0412 0.9454 0.060 Uiso 1 1 calc R . .
H16B H 0.6776 0.0846 1.0374 0.060 Uiso 1 1 calc R . .
H16C H 0.8419 0.1345 0.9770 0.060 Uiso 1 1 calc R . .
C17 C 0.9960(2) -0.07474(19) 0.72725(15) 0.0411(4) Uani 1 1 d . . .
H17A H 1.0727 -0.1276 0.6818 0.062 Uiso 1 1 calc R . .
H17B H 0.9468 -0.1412 0.7761 0.062 Uiso 1 1 calc R . .
H17C H 1.0695 0.0209 0.7806 0.062 Uiso 1 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 1.2111(15) . ?
O2 C3 1.4462(15) . ?
O2 H15 0.8400 . ?
C1 C2 1.5297(16) . ?
C1 C15 1.5399(18) . ?
C1 C12 1.5467(17) . ?
C1 C13 1.5481(18) . ?
C2 C3 1.5416(17) . ?
C3 C14 1.5205(17) . ?
C3 C4 1.5232(17) . ?
C4 C5 1.5376(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3343(19) . ?
C6 C16 1.506(2) . ?
C7 C8 1.499(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.541(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5084(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.332(2) . ?
C10 C17 1.5029(19) . ?
C11 C12 1.4967(18) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5400(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
