#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020791.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_4020791
loop_
_publ_author_name
'Naoki Kise'
'Yasuo Kitagishi'
'Nasuo Ueda'
_publ_section_title
;
 Diastereoselective dl-Hydrocoupling of
 Benzalacetones by Electroreduction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1021/jo035280q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H26 O2 '
_chemical_formula_sum            'C28 H26 O2'
_chemical_formula_weight         394.51
_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
_cell_angle_beta                 109.164(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.908(2)
_cell_length_b                   8.2274(9)
_cell_length_c                   18.524(2)
_cell_measurement_temperature    293.1
_cell_volume                     2146.1(4)
_exptl_crystal_density_diffrn    1.221
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H26 O2 '
_cod_database_code               4020791
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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
O1 O 1.0313(1) 0.3260(2) 0.72168(9) 0.0814(6) Uani 1.00 1 d . . .
O2 O 0.9235(1) 0.0199(2) 0.6418(1) 0.0862(7) Uani 1.00 1 d . . .
C1 C 0.9616(1) 0.4047(3) 0.6591(1) 0.0575(7) Uani 1.00 1 d . . .
C2 C 0.9300(1) 0.2832(3) 0.5901(1) 0.0519(7) Uani 1.00 1 d . . .
C3 C 0.8202(1) 0.2914(3) 0.5595(1) 0.0422(6) Uani 1.00 1 d . . .
C4 C 0.7939(1) 0.4437(2) 0.5963(1) 0.0427(6) Uani 1.00 1 d . . .
C5 C 0.8699(1) 0.4393(3) 0.6755(1) 0.0511(7) Uani 1.00 1 d . . .
C6 C 1.0039(2) 0.5585(3) 0.6379(2) 0.090(1) Uani 1.00 1 d . . .
C7 C 0.9679(2) 0.1147(4) 0.6163(1) 0.0664(9) Uani 1.00 1 d . . .
C8 C 1.0636(2) 0.0725(4) 0.6118(2) 0.111(1) Uani 1.00 1 d . . .
C9 C 0.7791(1) 0.2810(3) 0.4726(1) 0.0447(6) Uani 1.00 1 d . . .
C10 C 0.7805(1) 0.4144(3) 0.4290(1) 0.0569(7) Uani 1.00 1 d . . .
C11 C 0.7457(2) 0.4105(4) 0.3487(1) 0.0684(9) Uani 1.00 1 d . . .
C12 C 0.7097(2) 0.2707(4) 0.3121(1) 0.0683(9) Uani 1.00 1 d . . .
C13 C 0.7057(1) 0.1292(3) 0.3532(1) 0.0560(7) Uani 1.00 1 d . . .
C14 C 0.6661(2) -0.0170(4) 0.3159(1) 0.0757(9) Uani 1.00 1 d . . .
C15 C 0.6598(2) -0.1522(4) 0.3550(2) 0.082(1) Uani 1.00 1 d . . .
C16 C 0.6948(2) -0.1505(3) 0.4348(1) 0.0703(9) Uani 1.00 1 d . . .
C17 C 0.7346(1) -0.0128(3) 0.4731(1) 0.0560(7) Uani 1.00 1 d . . .
C18 C 0.7409(1) 0.1327(3) 0.4348(1) 0.0465(7) Uani 1.00 1 d . . .
C19 C 0.6926(1) 0.4552(3) 0.5962(1) 0.0426(6) Uani 1.00 1 d . . .
C20 C 0.6320(1) 0.3260(3) 0.5779(1) 0.0517(7) Uani 1.00 1 d . . .
C21 C 0.5380(2) 0.3362(3) 0.5791(1) 0.0618(8) Uani 1.00 1 d . . .
C22 C 0.5050(2) 0.4776(4) 0.5978(1) 0.0649(8) Uani 1.00 1 d . . .
C23 C 0.5641(2) 0.6167(3) 0.6166(1) 0.0531(7) Uani 1.00 1 d . . .
C24 C 0.5303(2) 0.7653(4) 0.6361(1) 0.0725(9) Uani 1.00 1 d . . .
C25 C 0.5876(2) 0.8976(4) 0.6554(1) 0.079(1) Uani 1.00 1 d . . .
C26 C 0.6809(2) 0.8891(3) 0.6556(1) 0.0677(9) Uani 1.00 1 d . . .
C27 C 0.7155(2) 0.7480(3) 0.6364(1) 0.0539(7) Uani 1.00 1 d . . .
C28 C 0.6588(1) 0.6061(3) 0.6163(1) 0.0447(6) Uani 1.00 1 d . . .
H1 H 0.9545(1) 0.3187(3) 0.5515(1) 0.062(1) Uiso 1.00 1 c . . .
H2 H 0.7972(1) 0.2000(3) 0.5794(1) 0.050(1) Uiso 1.00 1 c . . .
H3 H 0.8058(1) 0.5361(2) 0.5701(1) 0.050(1) Uiso 1.00 1 c . . .
H4 H 0.8568(1) 0.3556(3) 0.7060(1) 0.060(1) Uiso 1.00 1 c . . .
H5 H 0.8732(1) 0.5408(3) 0.7007(1) 0.060(1) Uiso 1.00 1 c . . .
H6 H 0.9555(2) 0.6164(3) 0.6003(2) 0.111(2) Uiso 1.00 1 c . . .
H7 H 1.0288(2) 0.6245(3) 0.6821(2) 0.111(2) Uiso 1.00 1 c . . .
H8 H 1.0532(2) 0.5314(3) 0.6181(2) 0.111(2) Uiso 1.00 1 c . . .
H9 H 1.1093(2) 0.1502(4) 0.6391(2) 0.130(2) Uiso 1.00 1 c . . .
H10 H 1.0816(2) -0.0323(4) 0.6332(2) 0.130(2) Uiso 1.00 1 c . . .
H11 H 1.0604(2) 0.0720(4) 0.5597(2) 0.130(2) Uiso 1.00 1 c . . .
H12 H 0.8058(1) 0.5133(3) 0.4539(1) 0.069(1) Uiso 1.00 1 c . . .
H13 H 0.7476(2) 0.5056(4) 0.3202(1) 0.083(1) Uiso 1.00 1 c . . .
H14 H 0.6868(2) 0.2685(4) 0.2578(1) 0.082(1) Uiso 1.00 1 c . . .
H15 H 0.6432(2) -0.0198(4) 0.2616(1) 0.089(1) Uiso 1.00 1 c . . .
H16 H 0.6316(2) -0.2479(4) 0.3285(2) 0.096(1) Uiso 1.00 1 c . . .
H17 H 0.6910(2) -0.2457(3) 0.4627(1) 0.083(1) Uiso 1.00 1 c . . .
H18 H 0.7588(1) -0.0148(3) 0.5274(1) 0.066(1) Uiso 1.00 1 c . . .
H19 H 0.6538(1) 0.2260(3) 0.5642(1) 0.061(1) Uiso 1.00 1 c . . .
H20 H 0.4976(2) 0.2437(3) 0.5666(1) 0.073(1) Uiso 1.00 1 c . . .
H21 H 0.4416(2) 0.4836(4) 0.5984(1) 0.077(1) Uiso 1.00 1 c . . .
H22 H 0.4666(2) 0.7730(4) 0.6356(1) 0.087(1) Uiso 1.00 1 c . . .
H23 H 0.5639(2) 0.9960(4) 0.6690(1) 0.096(1) Uiso 1.00 1 c . . .
H24 H 0.7208(2) 0.9819(3) 0.6691(1) 0.082(1) Uiso 1.00 1 c . . .
H25 H 0.7792(2) 0.7446(3) 0.6364(1) 0.065(1) Uiso 1.00 1 c . . .
H26 H 1.0516(1) 0.3993(2) 0.76307(9) 0.089(1) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C1 . 1.432(2) yes
O1 . H26 . 0.944(2) no
O2 . C7 . 1.215(3) yes
C1 . C2 . 1.569(3) yes
C1 . C5 . 1.523(3) yes
C1 . C6 . 1.521(3) yes
C2 . C3 . 1.548(3) yes
C2 . C7 . 1.516(3) yes
C2 . H1 . 0.950(3) no
C3 . C4 . 1.538(3) yes
C3 . C9 . 1.525(2) yes
C3 . H2 . 0.950(3) no
C4 . C5 . 1.532(2) yes
C4 . C19 . 1.512(3) yes
C4 . H3 . 0.950(3) no
C5 . H4 . 0.950(3) no
C5 . H5 . 0.950(3) no
C6 . H6 . 0.950(4) no
C6 . H7 . 0.950(4) no
C6 . H8 . 0.950(4) no
C7 . C8 . 1.497(3) yes
C8 . H9 . 0.950(4) no
C8 . H10 . 0.950(4) no
C8 . H11 . 0.950(4) no
C9 . C10 . 1.366(3) yes
C9 . C18 . 1.429(3) yes
C10 . C11 . 1.406(3) yes
C10 . H12 . 0.950(3) no
C11 . C12 . 1.353(3) yes
C11 . H13 . 0.950(4) no
C12 . C13 . 1.403(3) yes
C12 . H14 . 0.950(3) no
C13 . C14 . 1.416(3) yes
C13 . C18 . 1.427(3) yes
C14 . C15 . 1.347(3) yes
C14 . H15 . 0.950(3) no
C15 . C16 . 1.397(3) yes
C15 . H16 . 0.950(4) no
C16 . C17 . 1.365(3) yes
C16 . H17 . 0.950(4) no
C17 . C18 . 1.411(3) yes
C17 . H18 . 0.950(3) no
C19 . C20 . 1.364(3) yes
C19 . C28 . 1.434(3) yes
C20 . C21 . 1.410(3) yes
C20 . H19 . 0.950(3) no
C21 . C22 . 1.352(3) yes
C21 . H20 . 0.950(3) no
C22 . C23 . 1.416(3) yes
C22 . H21 . 0.950(3) no
C23 . C24 . 1.413(3) yes
C23 . C28 . 1.417(3) yes
C24 . C25 . 1.356(3) yes
C24 . H22 . 0.950(4) no
C25 . C26 . 1.392(3) yes
C25 . H23 . 0.950(4) no
C26 . C27 . 1.364(3) yes
C26 . H24 . 0.950(4) no
C27 . C28 . 1.418(3) yes
C27 . H25 . 0.950(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101338908
