#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100094.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_4100094
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044542i
_journal_year                    2005
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.94
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.931(2)
_cell_length_b                   9.7700(15)
_cell_length_c                   14.931(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2177.8(6)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.73181(8) 0.97365(11) 0.15947(8) 0.0321(3) Uani 1 1 d . . .
C23 C 0.65754(12) 0.72565(17) 0.05824(11) 0.0257(4) Uani 1 1 d . . .
C26 C 0.61297(12) 0.86214(17) 0.03270(11) 0.0276(5) Uani 1 1 d . . .
H26A H 0.5866 0.9130 0.0823 0.033 Uiso 1 1 calc R . .
O4 O 0.73264(10) 0.86704(14) 0.33586(9) 0.0502(4) Uani 1 1 d . . .
C22 C 0.74053(12) 0.76212(17) 0.00042(12) 0.0289(5) Uani 1 1 d . . .
H22A H 0.7433 0.7181 -0.0585 0.035 Uiso 1 1 calc R . .
C20 C 0.72337(12) 0.71135(17) 0.13833(11) 0.0272(4) Uani 1 1 d . . .
H20A H 0.7147 0.6336 0.1788 0.033 Uiso 1 1 calc R . .
O6 O 0.51675(9) 0.68132(13) -0.00912(9) 0.0499(4) Uani 1 1 d . . .
C21 C 0.80493(12) 0.70478(18) 0.07385(12) 0.0320(5) Uani 1 1 d . . .
H21A H 0.8311 0.6144 0.0631 0.038 Uiso 1 1 calc R . .
C27 C 0.70527(12) 0.91453(17) 0.00142(12) 0.0311(5) Uani 1 1 d . . .
H27A H 0.7017 0.9534 -0.0590 0.037 Uiso 1 1 calc R . .
C24 C 0.58995(12) 0.61444(17) 0.03592(12) 0.0324(5) Uani 1 1 d . . .
H24A H 0.6163 0.5459 -0.0026 0.039 Uiso 1 1 calc R . .
H24B H 0.5698 0.5702 0.0901 0.039 Uiso 1 1 calc R . .
C28 C 0.74422(13) 1.01521(17) 0.06813(12) 0.0352(5) Uani 1 1 d . . .
H28A H 0.8078 1.0254 0.0575 0.042 Uiso 1 1 calc R . .
H28B H 0.7162 1.1038 0.0588 0.042 Uiso 1 1 calc R . .
C19 C 0.76997(13) 0.84443(17) 0.17907(12) 0.0287(5) Uani 1 1 d . . .
C18 C 0.85858(13) 0.80248(18) 0.13380(12) 0.0341(5) Uani 1 1 d . . .
H18A H 0.8908 0.8757 0.1031 0.041 Uiso 1 1 calc R . .
C15 C 0.78589(15) 0.83689(19) 0.27970(14) 0.0376(5) Uani 1 1 d . . .
C25 C 0.54702(13) 0.81128(17) -0.03871(13) 0.0390(5) Uani 1 1 d . . .
H25A H 0.4971 0.8742 -0.0452 0.047 Uiso 1 1 calc R . .
H25B H 0.5762 0.8030 -0.0960 0.047 Uiso 1 1 calc R . .
C17 C 0.91116(14) 0.7273(2) 0.20894(14) 0.0503(6) Uani 1 1 d . . .
H17A H 0.8985 0.6300 0.2072 0.060 Uiso 1 1 calc R . .
H17B H 0.9751 0.7406 0.2022 0.060 Uiso 1 1 calc R . .
C16 C 0.88028(15) 0.7888(2) 0.29587(14) 0.0608(7) Uani 1 1 d . . .
H16A H 0.8823 0.7209 0.3433 0.073 Uiso 1 1 calc R . .
H16B H 0.9184 0.8650 0.3132 0.073 Uiso 1 1 calc R . .
O2 O 0.32806(8) 0.91547(11) 0.23364(8) 0.0293(3) Uani 1 1 d . . .
O1 O 0.14873(9) 0.81232(12) 0.25920(8) 0.0387(4) Uani 1 1 d . . .
C5 C 0.30239(12) 0.77943(17) 0.21134(11) 0.0249(4) Uani 1 1 d . . .
C9 C 0.42427(12) 0.68313(17) 0.32942(11) 0.0262(4) Uani 1 1 d . . .
C6 C 0.34134(12) 0.65682(16) 0.26935(11) 0.0259(4) Uani 1 1 d . . .
H6A H 0.2997 0.5849 0.2876 0.031 Uiso 1 1 calc R . .
C8 C 0.48018(12) 0.69479(17) 0.24291(11) 0.0287(5) Uani 1 1 d . . .
H8A H 0.5373 0.6455 0.2436 0.034 Uiso 1 1 calc R . .
C7 C 0.40255(12) 0.62705(17) 0.18718(11) 0.0290(5) Uani 1 1 d . . .
H7A H 0.4104 0.5309 0.1704 0.035 Uiso 1 1 calc R . .
C13 C 0.48597(12) 0.85226(17) 0.26234(11) 0.0306(5) Uani 1 1 d . . .
H13A H 0.5475 0.8867 0.2603 0.037 Uiso 1 1 calc R . .
C12 C 0.45488(12) 0.82652(17) 0.35939(11) 0.0304(5) Uani 1 1 d . . .
H12A H 0.4066 0.8867 0.3792 0.036 Uiso 1 1 calc R . .
C1 C 0.20017(13) 0.77447(18) 0.20302(13) 0.0293(5) Uani 1 1 d . . .
C4 C 0.34122(12) 0.71309(17) 0.12702(11) 0.0291(5) Uani 1 1 d . . .
H4A H 0.3712 0.7753 0.0857 0.035 Uiso 1 1 calc R . .
O3 O 0.53320(9) 0.64693(14) 0.43765(9) 0.0521(4) Uani 1 1 d . . .
C14 C 0.42009(12) 0.94555(17) 0.21393(12) 0.0338(5) Uani 1 1 d . . .
H14A H 0.4328 1.0396 0.2306 0.041 Uiso 1 1 calc R . .
H14B H 0.4286 0.9371 0.1499 0.041 Uiso 1 1 calc R . .
C2 C 0.17684(13) 0.71126(18) 0.11366(12) 0.0355(5) Uani 1 1 d . . .
H2A H 0.1627 0.7814 0.0697 0.043 Uiso 1 1 calc R . .
H2B H 0.1259 0.6503 0.1186 0.043 Uiso 1 1 calc R . .
C10 C 0.45230(13) 0.58704(19) 0.40261(12) 0.0387(5) Uani 1 1 d . . .
H10A H 0.4070 0.5815 0.4483 0.046 Uiso 1 1 calc R . .
H10B H 0.4633 0.4961 0.3792 0.046 Uiso 1 1 calc R . .
C11 C 0.52483(14) 0.79263(19) 0.43132(13) 0.0439(6) Uani 1 1 d . . .
H11A H 0.5820 0.8327 0.4159 0.053 Uiso 1 1 calc R . .
H11B H 0.5068 0.8300 0.4884 0.053 Uiso 1 1 calc R . .
C3 C 0.26072(13) 0.63200(18) 0.08745(12) 0.0372(5) Uani 1 1 d . . .
H3A H 0.2648 0.6259 0.0228 0.045 Uiso 1 1 calc R . .
H3B H 0.2594 0.5401 0.1119 0.045 Uiso 1 1 calc R . .
