#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100862.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_8100862
loop_
_publ_author_name
'Irngartinger, Hermann'
'Oeser, Thomas'
'Dábrowski, Janusz'
_publ_section_title
;
Crystal structure of 3-(3-oxo-3-naphthyl-propenylamino)-1-naphthyl-
prop-2-en-1-one, C~26~H~19~NO~2 ~and of 1-{(4,4-dimethyl)3-oxopent-
1-enylamino}-4,4-dimethyl-pent-1-en-3-one, C₁₄H₂₃NO₂, two 
bisacylvinylamines with bifurcated hydrogen bonding
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              126
_journal_page_last               128
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C26 H19 N O2'
_chemical_formula_weight         377.42
_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                90.0
_cell_angle_beta                 102.84(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.859(2)
_cell_length_b                   11.583(2)
_cell_length_c                   15.194(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2034.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.232
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100862
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41332(11) 0.77523(11) 0.20044(8) 0.0641(4) Uani 1 4 e d . . .
O2 O 0.59380(11) 0.76492(11) 0.40101(8) 0.0690(4) Uani 1 4 e d . . .
N1 N 0.55625(14) 0.94450(15) 0.28025(10) 0.0600(4) Uani 1 4 e d . . .
C1 C 0.52023(17) 0.99399(19) 0.19810(13) 0.0654(5) Uani 1 4 e d . . .
H1 H 0.5469(17) 1.0721(18) 0.1960(12) 0.079 Uiso 1 4 e d . . .
C2 C 0.45079(17) 0.94400(17) 0.12680(13) 0.0632(5) Uani 1 4 e d . . .
H2 H 0.4317(16) 0.9857(16) 0.0731(12) 0.076 Uiso 1 4 e d . . .
C3 C 0.39743(14) 0.83289(16) 0.13029(11) 0.0532(4) Uani 1 4 e d . . .
C4 C 0.32030(15) 0.78723(15) 0.04655(11) 0.0523(4) Uani 1 4 e d . . .
C5 C 0.3606(2) 0.78407(19) -0.03084(13) 0.0689(6) Uani 1 4 e d . . .
H5 H 0.4388(18) 0.8153(18) -0.0317(12) 0.083 Uiso 1 4 e d . . .
C6 C 0.2977(3) 0.7332(2) -0.10901(14) 0.0857(7) Uani 1 4 e d . . .
H6 H 0.3308(19) 0.7241(19) -0.1637(16) 0.103 Uiso 1 4 e d . . .
C7 C 0.1919(3) 0.6890(2) -0.11050(14) 0.0849(7) Uani 1 4 e d . . .
H7 H 0.1451(19) 0.650(2) -0.1610(15) 0.102 Uiso 1 4 e d . . .
C8 C 0.14316(17) 0.69250(17) -0.03350(13) 0.0670(6) Uani 1 4 e d . . .
C9 C 0.0320(2) 0.6482(2) -0.0327(2) 0.0907(8) Uani 1 4 e d . . .
H9 H -0.009(2) 0.617(2) -0.0901(16) 0.109 Uiso 1 4 e d . . .
C10 C -0.0115(2) 0.6527(2) 0.0412(3) 0.1018(9) Uani 1 4 e d . . .
H10 H -0.087(2) 0.620(2) 0.0443(16) 0.122 Uiso 1 4 e d . . .
C11 C 0.0519(2) 0.7025(2) 0.1200(2) 0.0893(7) Uani 1 4 e d . . .
H11 H 0.019(2) 0.704(2) 0.1760(15) 0.107 Uiso 1 4 e d . . .
C12 C 0.15932(17) 0.74615(18) 0.12361(15) 0.0659(5) Uani 1 4 e d . . .
H12 H 0.2058(17) 0.7823(16) 0.1804(13) 0.079 Uiso 1 4 e d . . .
C13 C 0.20882(15) 0.74194(15) 0.04710(11) 0.0530(4) Uani 1 4 e d . . .
C14 C 0.62239(17) 0.99907(19) 0.35243(14) 0.0723(6) Uani 1 4 e d . . .
H14 H 0.6376(18) 1.079(2) 0.3396(13) 0.087 Uiso 1 4 e d . . .
C15 C 0.66145(18) 0.95309(19) 0.43414(14) 0.0724(6) Uani 1 4 e d . . .
H15 H 0.7046(17) 1.0039(18) 0.4789(13) 0.087 Uiso 1 4 e d . . .
C16 C 0.64382(15) 0.83489(18) 0.45772(12) 0.0600(5) Uani 1 4 e d . A .
C17 C 0.68788(16) 0.79991(19) 0.55372(12) 0.0642(5) Uani 1 4 e d . . .
C18 C 0.6635(6) 0.8567(8) 0.6222(4) 0.0683(15) Uani 0.60 4 e d P A 1
H18 H 0.6188 0.9232 0.6097 0.082 Uiso 0.60 4 e calc PR A 1
C19 C 0.7007(6) 0.8233(8) 0.7138(4) 0.0786(17) Uani 0.60 4 e d P A 1
H19 H 0.6777 0.8673 0.7579 0.094 Uiso 0.60 4 e calc PR A 1
C20 C 0.7604(16) 0.7408(18) 0.7364(9) 0.136(8) Uani 0.60 4 e d P A 1
H20 H 0.7878 0.7259 0.7976 0.163 Uiso 0.60 4 e calc PR A 1
C21 C 0.7937(7) 0.6566(8) 0.6645(5) 0.0661(17) Uani 0.60 4 e d P A 1
C22 C 0.8625(5) 0.5549(4) 0.6876(5) 0.0758(14) Uani 0.60 4 e d P A 1
H22 H 0.8833 0.5301 0.7472 0.091 Uiso 0.60 4 e calc PR A 1
C23 C 0.8965(7) 0.4962(6) 0.6229(6) 0.094(2) Uani 0.60 4 e d P A 1
H23 H 0.9443 0.4324 0.6385 0.113 Uiso 0.60 4 e calc PR A 1
C24 C 0.8622(6) 0.5282(5) 0.5309(5) 0.0815(16) Uani 0.60 4 e d P A 1
H24 H 0.8882 0.4898 0.4855 0.098 Uiso 0.60 4 e calc PR A 1
C18A C 0.6696(13) 0.8931(12) 0.6153(10) 0.091(5) Uiso 0.40 4 e d P A 2
H18A H 0.6380 0.9639 0.5939 0.110 Uiso 0.40 4 e calc PR A 2
C19A C 0.7021(12) 0.8689(11) 0.7066(10) 0.109(5) Uiso 0.40 4 e d P A 2
H19A H 0.6936 0.9218 0.7507 0.130 Uiso 0.40 4 e calc PR A 2
C20A C 0.7573(18) 0.7387(14) 0.7313(14) 0.084(6) Uiso 0.40 4 e d P A 2
H20A H 0.7710 0.7119 0.7904 0.100 Uiso 0.40 4 e calc PR A 2
C21A C 0.7774(12) 0.6846(13) 0.6790(11) 0.072(4) Uiso 0.40 4 e d P A 2
C22A C 0.8330(9) 0.5844(11) 0.7044(8) 0.085(3) Uiso 0.40 4 e d P A 2
H22A H 0.8506 0.5665 0.7656 0.102 Uiso 0.40 4 e calc PR A 2
C23A C 0.8661(14) 0.5049(16) 0.6446(11) 0.100(6) Uiso 0.40 4 e d P A 2
H23A H 0.9086 0.4394 0.6662 0.120 Uiso 0.40 4 e calc PR A 2
C24A C 0.8345(10) 0.5267(11) 0.5550(8) 0.090(4) Uiso 0.40 4 e d P A 2
H24A H 0.8485 0.4677 0.5173 0.108 Uiso 0.40 4 e calc PR A 2
C25 C 0.7851(2) 0.62310(19) 0.51327(17) 0.0798(7) Uani 1 4 e d . . .
H25 H 0.7617(18) 0.6420(19) 0.4489(15) 0.096 Uiso 1 4 e d . . .
C26 C 0.75112(16) 0.69540(19) 0.57712(14) 0.0667(5) Uani 1 4 e d . A .
H100 H 0.5361(16) 0.8743(17) 0.2876(12) 0.066(6) Uiso 1 4 e 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
O1 C3 1.2363(19) . ?
O2 C16 1.234(2) . ?
N1 C1 1.354(2) . ?
N1 C14 1.355(2) . ?
N1 H100 0.86(2) . ?
C1 C2 1.338(3) . ?
C1 H1 0.96(2) . ?
C2 C3 1.440(3) . ?
C2 H2 0.932(19) . ?
C3 C4 1.489(2) . ?
C4 C5 1.365(3) . ?
C4 C13 1.424(2) . ?
C5 C6 1.386(3) . ?
C5 H5 1.00(2) . ?
C6 C7 1.350(3) . ?
C6 H6 1.00(2) . ?
C7 C8 1.416(3) . ?
C7 H7 0.95(2) . ?
C8 C9 1.417(3) . ?
C8 C13 1.418(2) . ?
C9 C10 1.336(4) . ?
C9 H9 0.97(2) . ?
C10 C11 1.390(4) . ?
C10 H10 0.98(3) . ?
C11 C12 1.360(3) . ?
C11 H11 1.01(2) . ?
C12 C13 1.415(3) . ?
C12 H12 1.01(2) . ?
C14 C15 1.336(3) . ?
C14 H14 0.97(2) . ?
C15 C16 1.442(3) . ?
C15 H15 0.96(2) . ?
C16 C17 1.492(3) . ?
C17 C18 1.317(7) . ?
C17 C26 1.427(3) . ?
C17 C18A 1.475(14) . ?
C18 C19 1.416(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.193(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.58(2) . ?
C20 H20 0.9300 . ?
C21 C26 1.387(8) . ?
C21 C22 1.432(11) . ?
C22 C23 1.329(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.417(7) . ?
C24 H24 0.9300 . ?
C18A C19A 1.384(18) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.654(19) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.08(2) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.35(2) . ?
C21A C26 1.514(16) . ?
C22A C23A 1.410(19) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.354(19) . ?
C23A H23A 0.9300 . ?
C24A C25 1.352(13) . ?
C24A H24A 0.9300 . ?
C25 C26 1.406(3) . ?
C25 H25 0.98(2) . ?
