#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020266.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_4020266
loop_
_publ_author_name
'Yutaka Ikeuchi'
'Takeo Taguchi'
'Yuji Hanzawa'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4354
_journal_page_last               4359
_journal_paper_doi               10.1021/jo0502293
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H16 F2'
_chemical_formula_sum            'C18 H16 F2'
_chemical_formula_weight         270.31
_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                 116.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4310(10)
_cell_length_b                   7.5500(3)
_cell_length_c                   14.3850(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1309.46(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.371
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020266
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F20 F 0.70984(8) 0.16211(12) 0.77905(7) 0.0291(3) Uani 1 1 d . . .
C4 C -0.09815(13) 0.24780(19) 0.54167(12) 0.0227(4) Uani 1 1 d . . .
H4 H -0.1418 0.3018 0.4766 0.027 Uiso 1 1 calc R . .
F19 F -0.25673(8) 0.22914(14) 0.57167(7) 0.0352(3) Uani 1 1 d . . .
C3 C -0.14598(13) 0.1984(2) 0.60492(12) 0.0236(4) Uani 1 1 d . . .
C1 C 0.02529(14) 0.0908(2) 0.73168(12) 0.0249(4) Uani 1 1 d . . .
H1 H 0.0678 0.0375 0.7972 0.030 Uiso 1 1 calc R . .
C15 C 0.36989(13) 0.12726(19) 0.67281(12) 0.0214(4) Uani 1 1 d . . .
C10 C 0.41830(14) 0.1197(2) 0.60404(12) 0.0246(4) Uani 1 1 d . . .
H10 H 0.3717 0.1071 0.5320 0.030 Uiso 1 1 calc R . .
C6 C 0.07842(14) 0.13827(19) 0.67035(12) 0.0223(4) Uani 1 1 d . . .
C9 C 0.24428(13) 0.12374(19) 0.62842(12) 0.0217(4) Uani 1 1 d . . .
H9 H 0.2182 0.0188 0.5813 0.026 Uiso 1 1 calc R . .
C13 C 0.55397(14) 0.1510(2) 0.81405(12) 0.0234(4) Uani 1 1 d . . .
H13 H 0.6017 0.1595 0.8860 0.028 Uiso 1 1 calc R . .
C8 C 0.19195(13) 0.2884(2) 0.56183(12) 0.0233(4) Uani 1 1 d . . .
H8A H 0.2094 0.3943 0.6069 0.028 Uiso 1 1 calc R . .
H8B H 0.2238 0.3061 0.5122 0.028 Uiso 1 1 calc R . .
C18 C 0.20168(14) 0.0997(2) 0.71076(12) 0.0275(4) Uani 1 1 d . . .
H18 H 0.2129 -0.0276 0.7320 0.033 Uiso 1 1 calc R . .
C5 C 0.01511(13) 0.21801(18) 0.57385(11) 0.0203(3) Uani 1 1 d . . .
C2 C -0.08695(14) 0.1189(2) 0.70007(12) 0.0249(4) Uani 1 1 d . . .
H2 H -0.1219 0.0849 0.7422 0.030 Uiso 1 1 calc R . .
C12 C 0.59731(13) 0.14771(19) 0.74360(13) 0.0232(4) Uani 1 1 d . . .
C17 C 0.27107(14) 0.2092(2) 0.80733(13) 0.0307(4) Uani 1 1 d . . .
H17A H 0.2398 0.1983 0.8578 0.037 Uiso 1 1 calc R . .
H17B H 0.2686 0.3356 0.7882 0.037 Uiso 1 1 calc R . .
C7 C 0.06682(13) 0.2672(2) 0.50287(11) 0.0218(4) Uani 1 1 d . . .
H7A H 0.0340 0.3797 0.4671 0.026 Uiso 1 1 calc R . .
H7B H 0.0497 0.1742 0.4495 0.026 Uiso 1 1 calc R . .
C14 C 0.43940(14) 0.14167(19) 0.77909(12) 0.0219(4) Uani 1 1 d . . .
C11 C 0.53248(14) 0.1302(2) 0.63838(13) 0.0252(4) Uani 1 1 d . . .
H11 H 0.5646 0.1256 0.5913 0.030 Uiso 1 1 calc R . .
C16 C 0.39177(14) 0.1444(2) 0.85692(12) 0.0274(4) Uani 1 1 d . . .
H16A H 0.4371 0.2234 0.9152 0.033 Uiso 1 1 calc R . .
H16B H 0.3951 0.0237 0.8850 0.033 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
F20 C12 1.3700(18) . ?
C4 C3 1.377(2) . ?
C4 C5 1.399(2) . ?
C4 H4 0.9500 . ?
F19 C3 1.3669(18) . ?
C3 C2 1.380(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.404(2) . ?
C1 H1 0.9500 . ?
C15 C14 1.401(2) . ?
C15 C10 1.404(2) . ?
C15 C9 1.518(2) . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C6 C5 1.404(2) . ?
C6 C18 1.522(2) . ?
C9 C18 1.536(2) . ?
C9 C8 1.537(2) . ?
C9 H9 1.0000 . ?
C13 C12 1.373(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C8 C7 1.521(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C18 C17 1.530(2) . ?
C18 H18 1.0000 . ?
C5 C7 1.513(2) . ?
C2 H2 0.9500 . ?
C12 C11 1.380(2) . ?
C17 C16 1.535(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 C16 1.515(2) . ?
C11 H11 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
