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#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020263.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_4020263
loop_
_publ_author_name
'Yutaka Ikeuchi'
'Takeo Taguchi'
'Yuji Hanzawa'
_publ_section_title
;
Zirconocene-Mediated and/or Catalyzed Unprecedented Coupling Reactions of
Alkoxymethyl-Substituted Styrene Derivatives
;
_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         'C22 H26'
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.884(8)
_cell_angle_beta                 101.898(7)
_cell_angle_gamma                107.401(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6720(13)
_cell_length_b                   9.7210(10)
_cell_length_c                   11.1550(17)
_cell_measurement_temperature    100(2)
_cell_volume                     831.0(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.161
_cod_database_code               4020263
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 0.1657(2) 0.4446(2) 0.5809(2) 0.0270(4) Uani 1 1 d . . .
H1 H 0.0908 0.4082 0.4954 0.032 Uiso 1 1 calc R . .
C2 C 0.0991(2) 0.4456(2) 0.68267(19) 0.0264(4) Uani 1 1 d . . .
H2 H -0.0202 0.4104 0.6671 0.032 Uiso 1 1 calc R . .
C3 C 0.2061(2) 0.4979(2) 0.8075(2) 0.0267(4) Uani 1 1 d . . .
H3 H 0.1610 0.4979 0.8782 0.032 Uiso 1 1 calc R . .
C4 C 0.3800(2) 0.55046(19) 0.82892(18) 0.0235(4) Uani 1 1 d . . .
H4 H 0.4531 0.5865 0.9151 0.028 Uiso 1 1 calc R . .
C5 C 0.4508(2) 0.55177(19) 0.72667(18) 0.0223(4) Uani 1 1 d . . .
C6 C 0.3410(2) 0.4956(2) 0.59956(18) 0.0229(4) Uani 1 1 d . . .
C7 C 0.4093(3) 0.4994(4) 0.4841(2) 0.0193(6) Uani 0.830(7) 1 d P . 3
H7 H 0.4118 0.5953 0.4650 0.023 Uiso 1 1 calc R . 3
C8 C 0.3016(3) 0.3642(2) 0.3610(2) 0.0209(7) Uani 0.830(7) 1 d P A 3
H8A H 0.1810 0.3524 0.3455 0.025 Uiso 1 1 calc R A 3
H8B H 0.3125 0.2698 0.3737 0.025 Uiso 1 1 calc R A 3
C9 C 0.3562(2) 0.3861(2) 0.24137(19) 0.0256(4) Uani 1 1 d . . .
C10 C 0.2827(3) 0.4895(2) 0.1833(2) 0.0344(5) Uani 1 1 d . A .
H10A H 0.3266 0.5918 0.2467 0.041 Uiso 1 1 calc R . .
H10B H 0.1589 0.4475 0.1608 0.041 Uiso 1 1 calc R . .
H10C H 0.3159 0.4950 0.1052 0.041 Uiso 1 1 calc R . .
C11 C 0.2803(3) 0.2256(2) 0.1419(2) 0.0359(5) Uani 1 1 d . A .
H11A H 0.3011 0.2308 0.0597 0.043 Uiso 1 1 calc R . .
H11B H 0.1580 0.1833 0.1285 0.043 Uiso 1 1 calc R . .
H11C H 0.3333 0.1601 0.1739 0.043 Uiso 1 1 calc R . .
C12 C 0.7004(3) 0.0839(2) 0.4551(2) 0.0215(7) Uani 0.830(7) 1 d P . 1
H12A H 0.8200 0.1001 0.4954 0.026 Uiso 1 1 calc R . 1
H12B H 0.6917 0.1850 0.4651 0.026 Uiso 1 1 calc R . 1
C13 C 0.5889(3) 0.0002(4) 0.5249(2) 0.0191(6) Uani 0.830(7) 1 d P . 1
H13 H 0.5823 -0.1078 0.5003 0.023 Uiso 1 1 calc R . 1
C14 C 0.6557(2) 0.06804(19) 0.67221(18) 0.0230(4) Uani 1 1 d . . .
C15 C 0.8304(2) 0.1235(2) 0.7349(2) 0.0278(4) Uani 1 1 d . A .
H15 H 0.9053 0.1216 0.6838 0.033 Uiso 1 1 calc R . .
C16 C 0.8973(2) 0.1803(2) 0.8675(2) 0.0289(5) Uani 1 1 d . . .
H16 H 1.0162 0.2164 0.9068 0.035 Uiso 1 1 calc R A .
C17 C 0.7902(3) 0.1845(2) 0.9431(2) 0.0292(5) Uani 1 1 d . A .
H17 H 0.8347 0.2251 1.0348 0.035 Uiso 1 1 calc R . .
C18 C 0.6164(3) 0.12871(19) 0.88364(18) 0.0255(4) Uani 1 1 d . . .
H18 H 0.5434 0.1314 0.9363 0.031 Uiso 1 1 calc R A .
C19 C 0.5453(2) 0.06868(18) 0.74904(18) 0.0214(4) Uani 1 1 d . . .
C20 C 0.6468(2) -0.0072(2) 0.30917(19) 0.0238(4) Uani 1 1 d . . .
C21 C 0.7125(3) -0.1369(2) 0.2849(3) 0.0425(6) Uani 1 1 d . . 5
H21A H 0.6614 -0.2106 0.3253 0.064 Uiso 1 1 calc R . 5
H21B H 0.8360 -0.0962 0.3224 0.064 Uiso 1 1 calc R . 5
H21C H 0.6824 -0.1873 0.1915 0.064 Uiso 1 1 calc R . 5
C22 C 0.7325(3) 0.1080(2) 0.2475(2) 0.0407(6) Uani 1 1 d . . .
H22A H 0.7101 0.0564 0.1552 0.061 Uiso 1 1 calc R . .
H22B H 0.8549 0.1514 0.2904 0.061 Uiso 1 1 calc R . .
H22C H 0.6870 0.1897 0.2576 0.061 Uiso 1 1 calc R . .
C23 C 0.4104(18) 0.4489(18) 0.4825(14) 0.024(4) Uiso 0.170(7) 1 d P . 2
C24 C 0.3061(17) 0.4678(15) 0.3643(13) 0.035(4) Uiso 0.170(7) 1 d P A 2
C25 C 0.5926(17) 0.0521(17) 0.5248(13) 0.020(4) Uiso 0.170(7) 1 d P . 4
C26 C 0.6939(16) -0.0141(16) 0.4491(13) 0.033(4) Uiso 0.170(7) 1 d P . 4
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 C2 1.375(3) . ?
C1 C6 1.403(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 C9 1.529(3) 2_666 ?
C6 C7 1.528(3) . ?
C6 C23 1.574(15) . ?
C7 C8 1.534(3) . ?
C7 C7 1.535(5) 2_666 ?
C7 H7 1.0000 . ?
C8 C9 1.546(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C5 1.529(3) 2_666 ?
C9 C11 1.534(3) . ?
C9 C10 1.536(3) . ?
C9 C24 1.622(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C20 1.549(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C13 1.526(5) 2_656 ?
C13 C14 1.527(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.403(3) . ?
C14 C19 1.411(3) . ?
C14 C25 1.576(14) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.525(3) 2_656 ?
C20 C21 1.522(3) . ?
C20 C19 1.525(3) 2_656 ?
C20 C22 1.537(3) . ?
C20 C26 1.553(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C23 1.48(3) 2_666 ?
C23 C24 1.52(2) . ?
C25 C26 1.510(19) . ?
C25 C25 1.52(3) 2_656 ?
