#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020565.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_4020565
loop_
_publ_author_name
'Monika Mazik'
'Dieter Bläser'
'Roland Boese'
_publ_section_title
;
 α,β-Unsaturated Ketoximes Carrying a Terminal Pyridine
 or Quinoline Subunit as Building Blocks for Supramolecular Syntheses
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9115
_journal_page_last               9122
_journal_paper_doi               10.1021/jo051115u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C16 H16 N2 O2'
_chemical_formula_weight         268.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.644(2)
_cell_angle_beta                 91.487(2)
_cell_angle_gamma                93.3640(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6345(4)
_cell_length_b                   8.6257(6)
_cell_length_c                   14.7361(9)
_cell_measurement_temperature    193(2)
_cell_volume                     709.77(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.255
_cod_database_code               4020565
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 0.9189(3) 0.2928(2) 0.62748(10) 0.0376(4) Uani 1 1 d . . .
C2 C 0.7625(3) 0.35304(19) 0.70088(10) 0.0331(4) Uani 1 1 d . . .
C3 C 0.7060(3) 0.26645(19) 0.76816(10) 0.0349(4) Uani 1 1 d . . .
H3 H 0.7775 0.1678 0.7656 0.042 Uiso 1 1 d R . .
C4 C 0.5479(3) 0.30031(19) 0.84499(10) 0.0331(4) Uani 1 1 d . . .
C5 C 0.3569(3) 0.3950(2) 0.84506(12) 0.0417(5) Uani 1 1 d . . .
H5 H 0.3244 0.4492 0.7932 0.050 Uiso 1 1 d R . .
C6 C 0.2145(3) 0.4116(2) 0.92045(12) 0.0440(5) Uani 1 1 d . . .
H6 H 0.0836 0.4777 0.9184 0.053 Uiso 1 1 d R . .
N7 N 0.2468(3) 0.34203(19) 0.99522(9) 0.0430(4) Uani 1 1 d . . .
C8 C 0.4307(3) 0.2512(2) 0.99480(11) 0.0454(5) Uani 1 1 d . . .
H8 H 0.4604 0.2000 1.0481 0.054 Uiso 1 1 d R . .
C9 C 0.5817(3) 0.2259(2) 0.92267(11) 0.0411(4) Uani 1 1 d . . .
H9 H 0.7090 0.1573 0.9261 0.049 Uiso 1 1 d R . .
N10 N 0.9529(3) 0.38338(18) 0.56500(9) 0.0386(4) Uani 1 1 d . . .
O11 O 1.0970(2) 0.32109(16) 0.49544(8) 0.0467(4) Uani 1 1 d . . .
H11 H 1.1222 0.4035 0.4556 0.070 Uiso 1 1 d R . .
C12 C 0.6868(3) 0.51638(19) 0.69838(10) 0.0321(4) Uani 1 1 d . . .
C13 C 0.5062(3) 0.5500(2) 0.63980(11) 0.0397(4) Uani 1 1 d . . .
H13 H 0.4282 0.4680 0.5980 0.048 Uiso 1 1 d R . .
C14 C 0.4400(3) 0.7025(2) 0.64142(12) 0.0451(5) Uani 1 1 d . . .
H14 H 0.3111 0.7252 0.6021 0.054 Uiso 1 1 d R . .
C15 C 0.5556(3) 0.8212(2) 0.69956(12) 0.0434(5) Uani 1 1 d . . .
H15 H 0.5085 0.9265 0.7003 0.052 Uiso 1 1 d R . .
C16 C 0.7405(3) 0.78837(19) 0.75675(11) 0.0363(4) Uani 1 1 d . . .
C17 C 0.8059(3) 0.63623(19) 0.75708(10) 0.0335(4) Uani 1 1 d . . .
H17 H 0.9320 0.6129 0.7974 0.040 Uiso 1 1 d R . .
O18 O 0.8483(3) 0.91372(14) 0.81170(9) 0.0495(4) Uani 1 1 d . . .
C19 C 1.0581(4) 0.8889(2) 0.86250(13) 0.0485(5) Uani 1 1 d . . .
H19A H 1.0189 0.8190 0.9086 0.073 Uiso 1 1 d R . .
H19B H 1.1269 0.9892 0.8928 0.073 Uiso 1 1 d R . .
H19C H 1.1732 0.8412 0.8208 0.073 Uiso 1 1 d R . .
C20 C 1.0252(4) 0.1374(2) 0.62669(14) 0.0593(6) Uani 1 1 d . . .
H20A H 0.8988 0.0538 0.6150 0.089 Uiso 1 1 d R . .
H20B H 1.1052 0.1302 0.6858 0.089 Uiso 1 1 d R . .
H20C H 1.1408 0.1262 0.5782 0.089 Uiso 1 1 d 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
C1 N10 1.286(2) . ?
C1 C2 1.480(2) . ?
C1 C20 1.499(3) . ?
C2 C3 1.342(2) . ?
C2 C12 1.500(2) . ?
C3 C4 1.472(2) . ?
C4 C5 1.389(2) . ?
C4 C9 1.390(2) . ?
C5 C6 1.386(2) . ?
C6 N7 1.328(2) . ?
N7 C8 1.335(2) . ?
C8 C9 1.384(2) . ?
N10 O11 1.4019(16) . ?
C12 C13 1.383(2) . ?
C12 C17 1.396(2) . ?
C13 C14 1.386(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.386(3) . ?
C16 O18 1.374(2) . ?
C16 C17 1.384(2) . ?
O18 C19 1.423(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176343
