#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100871.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_8100871
loop_
_publ_author_name
'Kolev, Tsonko'
'Yancheva, Denitsa'
'Kleb, D.-Chr.'
'Schürmann, Markus'
'Glavcheva, Zornitza'
'Preut, Hans'
'Bleckmann, Paul'
_publ_section_title
;
Crystal structure of 2-{3-[2-(3-ethoxy-4-methoxy-phenyl)-vinyl]-5,
5-dimethyl-cyclohex-2-enylidene}-malononitrile, C₂₂H₂₄N₂O₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              67
_journal_page_last               68
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C22 H24 N2 O2'
_chemical_formula_weight         348.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5590(10)
_cell_length_b                   19.943(2)
_cell_length_c                   12.990(2)
_cell_measurement_temperature    291(1)
_cell_volume                     1954.3(4)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.184
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.32310(18) 0.29717(7) 0.39370(12) 0.0685(4) Uani 1 d . . .
C1 C 0.0929(2) 0.48427(9) -0.21148(13) 0.0456(5) Uani 1 d . . .
N1 N 0.1691(3) 0.57330(10) -0.43622(15) 0.0827(6) Uani 1 d . . .
O2 O 0.05642(18) 0.23707(7) 0.48018(10) 0.0583(4) Uani 1 d . . .
C2 C 0.1212(3) 0.45701(9) -0.11033(13) 0.0471(5) Uani 1 d . . .
H2 H 0.2232 0.4693 -0.0711 0.057 Uiso 1 calc R . .
N2 N 0.5119(3) 0.55281(10) -0.15517(16) 0.0816(6) Uani 1 d . . .
C3 C 0.0066(2) 0.41397(9) -0.06859(13) 0.0434(4) Uani 1 d . . .
C4 C -0.1585(3) 0.39218(10) -0.13029(14) 0.0528(5) Uani 1 d . . .
H4A H -0.2575 0.4186 -0.1090 0.063 Uiso 1 calc R . .
H4B H -0.1822 0.3457 -0.1142 0.063 Uiso 1 calc R . .
C5 C -0.1488(3) 0.39899(9) -0.24684(13) 0.0477(5) Uani 1 d . . .
C6 C -0.0798(2) 0.46898(9) -0.26981(14) 0.0506(5) Uani 1 d . . .
H6A H -0.0644 0.4728 -0.3432 0.061 Uiso 1 calc R . .
H6B H -0.1672 0.5019 -0.2521 0.061 Uiso 1 calc R . .
C7 C 0.2159(3) 0.52412(9) -0.25380(14) 0.0490(5) Uani 1 d . . .
C8 C 0.3802(3) 0.54041(10) -0.19876(16) 0.0570(5) Uani 1 d . . .
C9 C 0.1896(3) 0.55181(10) -0.35515(17) 0.0583(5) Uani 1 d . . .
C10 C -0.3344(3) 0.39019(12) -0.29943(16) 0.0695(6) Uani 1 d . . .
H10A H -0.4126 0.4233 -0.2738 0.104 Uiso 1 calc R . .
H10B H -0.3781 0.3462 -0.2848 0.104 Uiso 1 calc R . .
H10C H -0.3289 0.3955 -0.3726 0.104 Uiso 1 calc R . .
C11 C -0.0251(3) 0.34638(11) -0.28809(16) 0.0663(6) Uani 1 d . . .
H11A H 0.0913 0.3516 -0.2550 0.099 Uiso 1 calc R . .
H11B H -0.0195 0.3520 -0.3612 0.099 Uiso 1 calc R . .
H11C H -0.0693 0.3024 -0.2740 0.099 Uiso 1 calc R . .
C12 C 0.0426(2) 0.38996(9) 0.03530(13) 0.0450(4) Uani 1 d . . .
H12 H 0.1439 0.4060 0.0716 0.054 Uiso 1 calc R . .
C13 C -0.0582(3) 0.34639(9) 0.08356(13) 0.0488(5) Uani 1 d . . .
H13 H -0.1605 0.3318 0.0467 0.059 Uiso 1 calc R . .
C14 C -0.0265(2) 0.31926(9) 0.18696(13) 0.0442(4) Uani 1 d . . .
C15 C 0.1343(2) 0.32560(9) 0.24550(13) 0.0459(4) Uani 1 d . . .
H15 H 0.2263 0.3496 0.2186 0.055 Uiso 1 calc R . .
C16 C 0.1598(2) 0.29744(9) 0.34131(14) 0.0437(4) Uani 1 d . . .
C17 C 0.0201(3) 0.26308(9) 0.38435(14) 0.0458(5) Uani 1 d . . .
C18 C -0.1385(3) 0.25704(10) 0.32779(15) 0.0554(5) Uani 1 d . . .
H18 H -0.2322 0.2346 0.3557 0.066 Uiso 1 calc R . .
C19 C -0.1607(3) 0.28378(10) 0.23028(15) 0.0559(5) Uani 1 d . . .
H19 H -0.2683 0.2779 0.1925 0.067 Uiso 1 calc R . .
C20 C 0.3633(8) 0.3355(3) 0.4772(4) 0.0715(13) Uani 0.50 d P A 1
H20A H 0.4826 0.3248 0.5040 0.086 Uiso 0.50 calc PR A 1
H20B H 0.2831 0.3244 0.5301 0.086 Uiso 0.50 calc PR A 1
C21 C 0.3519(16) 0.4106(8) 0.4559(13) 0.080(3) Uani 0.50 d P A 1
H21A H 0.3807 0.4348 0.5186 0.121 Uiso 0.50 calc PR A 1
H21B H 0.2337 0.4218 0.4302 0.121 Uiso 0.50 calc PR A 1
H21C H 0.4340 0.4224 0.4055 0.121 Uiso 0.50 calc PR A 1
C20' C 0.4158(7) 0.3549(3) 0.4119(4) 0.0693(14) Uani 0.50 d P A 2
H20C H 0.4291 0.3787 0.3478 0.083 Uiso 0.50 calc PR A 2
H20D H 0.5329 0.3449 0.4430 0.083 Uiso 0.50 calc PR A 2
C21' C 0.306(2) 0.3999(10) 0.4894(14) 0.121(6) Uani 0.50 d P A 2
H21D H 0.3680 0.4411 0.5041 0.182 Uiso 0.50 calc PR A 2
H21E H 0.2932 0.3757 0.5524 0.182 Uiso 0.50 calc PR A 2
H21F H 0.1904 0.4096 0.4576 0.182 Uiso 0.50 calc PR A 2
C22 C -0.0826(3) 0.20012(13) 0.52303(17) 0.0814(8) Uani 1 d . . .
H22A H -0.0433 0.1842 0.5904 0.122 Uiso 1 calc R . .
H22B H -0.1143 0.1627 0.4793 0.122 Uiso 1 calc R . .
H22C H -0.1840 0.2286 0.5283 0.122 Uiso 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
O1 C20 1.346(5) . ?
O1 C20' 1.360(5) . ?
O1 C16 1.371(2) . ?
C1 C7 1.365(3) . ?
C1 C2 1.426(2) . ?
C1 C6 1.499(2) . ?
N1 C9 1.138(2) . ?
O2 C17 1.360(2) . ?
O2 C22 1.425(2) . ?
C2 C3 1.357(2) . ?
N2 C8 1.141(3) . ?
C3 C12 1.442(2) . ?
C3 C4 1.504(2) . ?
C4 C5 1.526(2) . ?
C5 C11 1.525(3) . ?
C5 C6 1.526(2) . ?
C5 C10 1.531(3) . ?
C7 C9 1.430(3) . ?
C7 C8 1.431(3) . ?
C12 C13 1.338(3) . ?
C13 C14 1.454(2) . ?
C14 C19 1.385(3) . ?
C14 C15 1.398(2) . ?
C15 C16 1.368(2) . ?
C16 C17 1.404(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.375(3) . ?
C20 C21 1.524(17) . ?
C20' C21' 1.62(2) . ?
