#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021161.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_4021161
loop_
_publ_author_name
'Ya-Li Chen'
'Jiang-Qin Sun'
'Xin Wei'
'Wai-Yeung Wong'
'Albert W. M. Lee'
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H14 O'
_chemical_formula_weight         210.26
_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                104.682(2)
_cell_angle_beta                 114.636(2)
_cell_angle_gamma                91.116(3)
_cell_formula_units_Z            3
_cell_length_a                   8.9168(12)
_cell_length_b                   10.1941(14)
_cell_length_c                   10.4065(14)
_cell_measurement_temperature    273(2)
_cell_volume                     823.29(19)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.272
_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               4021161
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
C1 C 0.2222(2) 0.63485(16) 0.4381(2) 0.0575(4) Uani 1 1 d . . .
H1A H 0.3235 0.6911 0.5198 0.069 Uiso 1 1 calc R . .
C2 C 0.0588(2) 0.65927(16) 0.4499(2) 0.0612(4) Uani 1 1 d . . .
H2A H 0.0462 0.6993 0.5350 0.073 Uiso 1 1 calc R . .
C3 C -0.0601(2) 0.61189(17) 0.3146(2) 0.0603(4) Uani 1 1 d . . .
H3A H -0.1742 0.6117 0.2840 0.072 Uiso 1 1 calc R . .
C4 C 0.0279(2) 0.55756(16) 0.21852(19) 0.0563(4) Uani 1 1 d . . .
H4A H -0.0355 0.5476 0.1129 0.068 Uiso 1 1 calc R . .
C5 C 0.09568(18) 0.42897(15) 0.25827(16) 0.0455(3) Uani 1 1 d . . .
C6 C 0.22313(18) 0.47977(15) 0.40136(17) 0.0458(3) Uani 1 1 d . . .
C7 C 0.31312(18) 0.39418(15) 0.47866(17) 0.0483(4) Uani 1 1 d . . .
H7A H 0.3966 0.4281 0.5745 0.058 Uiso 1 1 calc R . .
C8 C 0.27287(17) 0.25408(15) 0.40607(16) 0.0449(3) Uani 1 1 d . . .
C9 C 0.14455(18) 0.20327(14) 0.26390(16) 0.0442(3) Uani 1 1 d . . .
C10 C 0.05207(19) 0.29021(15) 0.18727(16) 0.0475(4) Uani 1 1 d . . .
H10A H -0.0347 0.2565 0.0930 0.057 Uiso 1 1 calc R . .
C11 C 0.3392(2) 0.13092(17) 0.45463(18) 0.0570(4) Uani 1 1 d . . .
H11A H 0.4521 0.1484 0.5350 0.068 Uiso 1 1 calc R . .
C12 C 0.2031(2) 0.05969(18) 0.4799(2) 0.0643(5) Uani 1 1 d . . .
H12A H 0.2426 -0.0144 0.5224 0.077 Uiso 1 1 calc R . .
H12B H 0.1681 0.1244 0.5444 0.077 Uiso 1 1 calc R . .
C13 C 0.0605(2) 0.00513(18) 0.3241(2) 0.0650(5) Uani 1 1 d . . .
H13A H -0.0388 0.0463 0.3172 0.078 Uiso 1 1 calc R . .
H13B H 0.0337 -0.0937 0.2963 0.078 Uiso 1 1 calc R . .
C14 C 0.1316(2) 0.04855(16) 0.22615(18) 0.0559(4) Uani 1 1 d . . .
H14A H 0.0760 -0.0011 0.1208 0.067 Uiso 1 1 calc R . .
C15 C 0.3163(2) 0.03265(18) 0.3076(2) 0.0642(5) Uani 1 1 d . . .
H15A H 0.3322 -0.0601 0.3127 0.077 Uiso 1 1 calc R . .
H15B H 0.3855 0.0648 0.2674 0.077 Uiso 1 1 calc R . .
C16 C 0.4281(2) 0.77218(19) -0.0011(2) 0.0692(5) Uani 1 1 d . . .
H16A H 0.3398 0.8111 0.0224 0.083 Uiso 1 1 calc R A 1
C17 C 0.6015(3) 0.8574(2) 0.0861(2) 0.0753(5) Uani 1 1 d . E .
H17A H 0.5943 0.9540 0.0964 0.090 Uiso 0.50 1 calc PR B 1
H17B H 0.6566 0.8446 0.1836 0.090 Uiso 0.50 1 calc PR B 1
H17C H 0.6410 0.9266 0.1750 0.090 Uiso 0.50 1 calc PR B 2
C18 C 0.6889(2) 0.8064(2) -0.0002(2) 0.0702(5) Uani 1 1 d . . .
H18A H 0.7862 0.7689 0.0556 0.084 Uiso 0.50 1 calc PR C 1
H18B H 0.7242 0.8785 -0.0313 0.084 Uiso 0.50 1 calc PR C 1
H18C H 0.7982 0.8349 0.0201 0.084 Uiso 0.50 1 calc PR C 2
C19 C 0.5619(2) 0.6938(2) -0.13409(19) 0.0646(5) Uani 1 1 d . E .
H19A H 0.5858 0.6681 -0.2203 0.078 Uiso 1 1 calc R D 1
C20 C 0.53641(19) 0.57739(17) -0.07570(16) 0.0538(4) Uani 1 1 d . . .
C21 C 0.45061(19) 0.62734(17) 0.00895(17) 0.0546(4) Uani 1 1 d . E .
C22 C 0.41312(19) 0.55045(18) 0.08659(17) 0.0566(4) Uani 1 1 d . . .
H22A H 0.3568 0.5833 0.1432 0.068 Uiso 1 1 calc R E .
O1 O 0.18059(16) 0.65391(11) 0.29448(15) 0.0660(3) Uani 1 1 d . . .
C23 C 0.40542(19) 0.75518(16) -0.15651(17) 0.0739(4) Uani 0.50 1 d P E 1
H23A H 0.3061 0.6929 -0.2302 0.089 Uiso 0.50 1 calc PR E 1
H23B H 0.4072 0.8417 -0.1790 0.089 Uiso 0.50 1 calc PR E 1
O2 O 0.40542(19) 0.75518(16) -0.15651(17) 0.0739(4) Uani 0.50 1 d P E 2
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
C1 O1 1.449(2) . ?
C1 C6 1.530(2) . ?
C1 C2 1.532(2) . ?
C2 C3 1.316(3) . ?
C3 C4 1.521(2) . ?
C4 O1 1.449(2) . ?
C4 C5 1.534(2) . ?
C5 C10 1.381(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.377(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.394(2) . ?
C8 C11 1.511(2) . ?
C9 C10 1.393(2) . ?
C9 C14 1.515(2) . ?
C11 C15 1.530(2) . ?
C11 C12 1.549(3) . ?
C12 C13 1.533(3) . ?
C13 C14 1.548(3) . ?
C14 C15 1.540(2) . ?
C16 C23 1.507(3) . ?
C16 C21 1.518(3) . ?
C16 C17 1.532(3) . ?
C17 C18 1.431(3) . ?
C18 C19 1.537(2) . ?
C19 C23 1.493(2) . ?
C19 C20 1.517(3) . ?
C20 C22 1.380(3) 2_665 ?
C20 C21 1.404(2) . ?
C21 C22 1.384(2) . ?
C22 C20 1.380(3) 2_665 ?
