#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/12/4101230.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_4101230
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060877j
_journal_year                    2006
_chemical_formula_moiety         'C18 H26 O4'
_chemical_formula_sum            'C18 H26 O4'
_chemical_formula_weight         306.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.7100(18)
_cell_angle_beta                 108.6580(18)
_cell_angle_gamma                114.1780(13)
_cell_formula_units_Z            2
_cell_length_a                   9.1533(3)
_cell_length_b                   10.3494(3)
_cell_length_c                   10.6030(3)
_cell_measurement_temperature    150(1)
_cell_volume                     849.49(4)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.198
_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               4101230
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 0.51582(14) 0.28602(10) 0.96716(9) 0.0392(3) Uani 1 1 d . . .
O2 O 0.53243(12) 0.39845(10) 0.61283(8) 0.0309(2) Uani 1 1 d . . .
O3 O 0.81378(14) 1.16537(10) 0.62752(10) 0.0410(3) Uani 1 1 d . . .
O4 O 0.77872(12) 1.05433(9) 0.42379(9) 0.0282(2) Uani 1 1 d . . .
C1 C 0.50710(18) 0.29989(13) 0.85198(12) 0.0294(3) Uani 1 1 d . . .
C2 C 0.64170(18) 0.29523(14) 0.79905(13) 0.0313(3) Uani 1 1 d . . .
H2A H 0.5856 0.2019 0.7318 0.038 Uiso 1 1 calc R . .
C3 C 0.68796(17) 0.41881(14) 0.72083(12) 0.0289(3) Uani 1 1 d . . .
H3A H 0.7769 0.4209 0.6843 0.035 Uiso 1 1 calc R . .
C4 C 0.74705(16) 0.56337(13) 0.80933(12) 0.0261(3) Uani 1 1 d . . .
H4A H 0.8346 0.5913 0.9039 0.031 Uiso 1 1 calc R . .
C5 C 0.58382(16) 0.57934(13) 0.78405(12) 0.0249(3) Uani 1 1 d . . .
H5A H 0.5630 0.6174 0.8617 0.030 Uiso 1 1 calc R . .
C6 C 0.44318(17) 0.44395(13) 0.68105(12) 0.0280(3) Uani 1 1 d . . .
H6A H 0.3534 0.4649 0.6156 0.034 Uiso 1 1 calc R . .
C7 C 0.36230(17) 0.32400(14) 0.75344(13) 0.0313(3) Uani 1 1 d . . .
H7A H 0.2845 0.2328 0.6828 0.038 Uiso 1 1 calc R . .
C8 C 0.25332(18) 0.35568(16) 0.82140(15) 0.0384(3) Uani 1 1 d . . .
H8A H 0.2053 0.2761 0.8655 0.058 Uiso 1 1 calc R . .
H8B H 0.1590 0.3652 0.7526 0.058 Uiso 1 1 calc R . .
H8C H 0.3256 0.4461 0.8898 0.058 Uiso 1 1 calc R . .
C9 C 0.7978(2) 0.29803(17) 0.90944(14) 0.0399(3) Uani 1 1 d . . .
H9A H 0.7636 0.2074 0.9425 0.060 Uiso 1 1 calc R . .
H9B H 0.8443 0.3798 0.9849 0.060 Uiso 1 1 calc R . .
H9C H 0.8863 0.3087 0.8722 0.060 Uiso 1 1 calc R . .
C10 C 0.72163(17) 0.67957(13) 0.73647(12) 0.0268(3) Uani 1 1 d . . .
H10A H 0.6952 0.6620 0.6363 0.032 Uiso 1 1 calc R . .
C11 C 0.82317(17) 0.83199(14) 0.81047(12) 0.0296(3) Uani 1 1 d . . .
H11A H 0.8558 0.8491 0.9065 0.036 Uiso 1 1 calc R . .
C12 C 0.87321(17) 0.94735(14) 0.75561(13) 0.0300(3) Uani 1 1 d . . .
H12A H 0.9353 1.0397 0.8150 0.036 Uiso 1 1 calc R . .
C13 C 0.83914(18) 0.94287(14) 0.60714(13) 0.0307(3) Uani 1 1 d . . .
H13A H 0.7364 0.8512 0.5544 0.037 Uiso 1 1 calc R . .
H13B H 0.9386 0.9427 0.5889 0.037 Uiso 1 1 calc R . .
C14 C 0.80944(16) 1.06789(13) 0.55738(13) 0.0267(3) Uani 1 1 d . . .
C15 C 0.74132(17) 1.16113(13) 0.34757(13) 0.0300(3) Uani 1 1 d . . .
C16 C 0.8987(2) 1.30721(16) 0.40016(18) 0.0500(4) Uani 1 1 d . . .
H16A H 0.9196 1.3446 0.4941 0.075 Uiso 1 1 calc R . .
H16B H 0.8790 1.3748 0.3431 0.075 Uiso 1 1 calc R . .
H16C H 0.9993 1.2968 0.3973 0.075 Uiso 1 1 calc R . .
C17 C 0.5823(2) 1.16623(18) 0.35755(17) 0.0435(4) Uani 1 1 d . . .
H17A H 0.6087 1.2109 0.4507 0.065 Uiso 1 1 calc R . .
H17B H 0.4887 1.0676 0.3339 0.065 Uiso 1 1 calc R . .
H17C H 0.5466 1.2235 0.2945 0.065 Uiso 1 1 calc R . .
C18 C 0.7064(2) 1.09945(18) 0.20299(15) 0.0460(4) Uani 1 1 d . . .
H18A H 0.6055 1.0044 0.1716 0.069 Uiso 1 1 calc R . .
H18B H 0.8070 1.0893 0.1996 0.069 Uiso 1 1 calc R . .
H18C H 0.6842 1.1647 0.1440 0.069 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 C1 1.2174(15) . ?
O2 C3 1.4390(16) . ?
O2 C6 1.4399(15) . ?
O3 C14 1.2041(15) . ?
O4 C14 1.3413(15) . ?
O4 C15 1.4865(14) . ?
C1 C7 1.5232(19) . ?
C1 C2 1.5244(18) . ?
C2 C9 1.5185(19) . ?
C2 C3 1.5441(17) . ?
C3 C4 1.5137(17) . ?
C4 C5 1.5106(17) . ?
C4 C10 1.5163(16) . ?
C5 C6 1.5137(17) . ?
C5 C10 1.5187(16) . ?
C6 C7 1.5424(17) . ?
C7 C8 1.5256(18) . ?
C10 C11 1.4776(18) . ?
C11 C12 1.3273(18) . ?
C12 C13 1.4982(17) . ?
C13 C14 1.5124(17) . ?
C15 C18 1.512(2) . ?
C15 C17 1.5144(18) . ?
C15 C16 1.515(2) . ?
