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#$Date: 2016-03-21 02:22:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178384 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020677.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_4020677
loop_
_publ_author_name
'Yoriko Sonoda'
'Yuji Kawanishi'
'Seiji Tsuzuki'
'Midori Goto'
_publ_section_title
;
 Crystalline-State Z,E-Photoisomerization of a Series of
 (Z,E,Z)-1,6-Diphenylhexa-1,3,5-triene 4,4'-Dicarboxylic
 Acid Dialkyl Esters. Chain Length Effects on
 the Crystal Structure and Photoreactivity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9755
_journal_page_last               9763
_journal_paper_doi               10.1021/jo051137g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H32 O4'
_chemical_formula_weight         432.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   44.904(4)
_cell_length_b                   4.6750(4)
_cell_length_c                   12.0495(10)
_cell_measurement_temperature    183(2)
_cell_volume                     2451.9(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.172
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.23908(4) 0.2355(4) 0.95058(14) 0.0351(4) Uani 1 1 d . . .
H1 H 0.2243 0.3836 0.9293 0.042 Uiso 1 1 calc R . .
C2 C 0.23701(4) -0.0089(4) 0.87545(15) 0.0369(4) Uani 1 1 d . . .
H2 H 0.2522 -0.1522 0.8995 0.044 Uiso 1 1 calc R . .
C3 C 0.21625(4) -0.0595(4) 0.77570(15) 0.0381(4) Uani 1 1 d . . .
H3 H 0.2189 -0.2318 0.7375 0.046 Uiso 1 1 calc R . .
C4 C 0.18994(4) 0.1198(4) 0.71874(14) 0.0341(4) Uani 1 1 d . . .
C5 C 0.17080(4) 0.2616(4) 0.77694(14) 0.0382(5) Uani 1 1 d . . .
H5 H 0.1742 0.2378 0.8574 0.046 Uiso 1 1 calc R . .
C6 C 0.14707(4) 0.4357(4) 0.71922(14) 0.0389(5) Uani 1 1 d . . .
H6 H 0.1345 0.5313 0.7605 0.047 Uiso 1 1 calc R . .
C7 C 0.14141(4) 0.4719(4) 0.60092(14) 0.0356(4) Uani 1 1 d . . .
C8 C 0.15955(4) 0.3235(4) 0.54151(14) 0.0388(5) Uani 1 1 d . . .
H8 H 0.1557 0.3428 0.4607 0.047 Uiso 1 1 calc R . .
C9 C 0.18313(4) 0.1483(4) 0.59913(15) 0.0388(5) Uani 1 1 d . . .
H9 H 0.1949 0.0453 0.5570 0.047 Uiso 1 1 calc R . .
C10 C 0.11604(4) 0.6669(5) 0.54406(15) 0.0427(5) Uani 1 1 d . . .
C11 C 0.09120(6) 0.8887(6) 0.36493(19) 0.0594(6) Uani 1 1 d . . .
H11A H 0.1002 1.0196 0.3172 0.071 Uiso 1 1 calc R . .
H11B H 0.0820 1.0058 0.4163 0.071 Uiso 1 1 calc R . .
C12 C 0.06672(6) 0.7043(6) 0.2890(2) 0.0678(7) Uani 1 1 d . . .
H12A H 0.0765 0.5763 0.2429 0.081 Uiso 1 1 calc R . .
H12B H 0.0571 0.5829 0.3378 0.081 Uiso 1 1 calc R . .
C13 C 0.04207(6) 0.8784(7) 0.2094(2) 0.0766(8) Uani 1 1 d . . .
H13A H 0.0303 0.9857 0.2552 0.092 Uiso 1 1 calc R . .
H13B H 0.0519 1.0192 0.1685 0.092 Uiso 1 1 calc R . .
C14 C 0.02033(9) 0.6972(10) 0.1233(4) 0.1201(14) Uani 1 1 d . . .
H14A H 0.0313 0.6114 0.0706 0.180 Uiso 1 1 calc R . .
H14B H 0.0035 0.8163 0.0800 0.180 Uiso 1 1 calc R . .
H14C H 0.0120 0.5455 0.1630 0.180 Uiso 1 1 calc R . .
O1 O 0.09875(4) 0.7821(4) 0.59224(13) 0.0726(6) Uani 1 1 d . . .
O2 O 0.11515(4) 0.7053(3) 0.43271(11) 0.0535(4) Uani 1 1 d . . .
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 C1 1.351(4) 7_557 ?
C1 C2 1.447(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.349(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.473(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 C9 1.404(2) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C10 1.488(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 O1 1.205(2) . ?
C10 O2 1.344(2) . ?
C11 O2 1.459(2) . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.499(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
