#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020564.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_4020564
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 O'
_chemical_formula_weight         252.31
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.956(3)
_cell_length_b                   19.956(3)
_cell_length_c                   6.9569(10)
_cell_measurement_temperature    203(2)
_cell_volume                     2770.6(7)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.210
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4020564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
C1 C 0.40441(8) 0.25229(8) 0.4685(2) 0.0376(4) Uani 1 1 d . . .
C2 C 0.45406(7) 0.20523(8) 0.3884(2) 0.0361(4) Uani 1 1 d . . .
C3 C 0.43942(8) 0.13999(8) 0.3743(2) 0.0381(4) Uani 1 1 d . . .
H3 H 0.3953 0.1282 0.4179 0.046 Uiso 1 1 d R . .
C4 C 0.47931(8) 0.08339(8) 0.3048(2) 0.0367(4) Uani 1 1 d . . .
C5 C 0.54607(8) 0.08584(9) 0.2464(3) 0.0426(4) Uani 1 1 d . . .
H5 H 0.5695 0.1278 0.2447 0.051 Uiso 1 1 d R . .
C6 C 0.57794(9) 0.02786(9) 0.1899(3) 0.0451(4) Uani 1 1 d . . .
H6 H 0.6239 0.0308 0.1494 0.054 Uiso 1 1 d R . .
N7 N 0.54879(8) -0.03264(7) 0.1888(2) 0.0436(4) Uani 1 1 d . . .
C8 C 0.48479(9) -0.03506(9) 0.2439(2) 0.0430(4) Uani 1 1 d . . .
H8A H 0.4627 -0.0778 0.2445 0.052 Uiso 1 1 d R . .
C9 C 0.44885(8) 0.02050(8) 0.3002(2) 0.0403(4) Uani 1 1 d . . .
H9 H 0.4026 0.0159 0.3363 0.048 Uiso 1 1 d R . .
N10 N 0.42653(7) 0.31178(7) 0.5003(2) 0.0408(3) Uani 1 1 d . . .
O11 O 0.37851(6) 0.35400(6) 0.5808(2) 0.0525(4) Uani 1 1 d . . .
H11 H 0.4038 0.3872 0.6156 0.079 Uiso 1 1 d R . .
C12 C 0.33438(9) 0.23050(10) 0.5106(4) 0.0593(6) Uani 1 1 d . . .
H12A H 0.3349 0.1993 0.6174 0.089 Uiso 1 1 d R . .
H12B H 0.3154 0.2087 0.3984 0.089 Uiso 1 1 d R . .
H12C H 0.3074 0.2692 0.5442 0.089 Uiso 1 1 d R . .
C13 C 0.51959(8) 0.23605(8) 0.3306(3) 0.0437(4) Uani 1 1 d . . .
C14 C 0.52890(11) 0.25862(10) 0.1430(3) 0.0562(5) Uani 1 1 d . . .
C15 C 0.58975(13) 0.28843(12) 0.0975(5) 0.0815(9) Uani 1 1 d . . .
H15 H 0.5973 0.3041 -0.0312 0.098 Uiso 1 1 d R . .
C16 C 0.63910(13) 0.29642(14) 0.2322(6) 0.0955(11) Uani 1 1 d . . .
H16 H 0.6809 0.3168 0.1964 0.115 Uiso 1 1 d R . .
C17 C 0.62969(12) 0.27487(13) 0.4171(5) 0.0841(9) Uani 1 1 d . . .
H17 H 0.6640 0.2818 0.5117 0.101 Uiso 1 1 d R . .
C18 C 0.57001(9) 0.24446(10) 0.4680(4) 0.0577(5) Uani 1 1 d . . .
H18 H 0.5632 0.2287 0.5970 0.069 Uiso 1 1 d R . .
C19 C 0.47505(15) 0.25109(14) -0.0026(4) 0.0758(7) Uani 1 1 d . . .
H19A H 0.4709 0.2044 -0.0397 0.114 Uiso 1 1 d R . .
H19B H 0.4859 0.2779 -0.1148 0.114 Uiso 1 1 d R . .
H19C H 0.4330 0.2664 0.0519 0.114 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 1.474(2) . ?
C1 C12 1.493(2) . ?
C2 C3 1.338(2) . ?
C2 C13 1.500(2) . ?
C3 C4 1.464(2) . ?
C4 C5 1.394(2) . ?
C4 C9 1.395(2) . ?
C5 C6 1.378(2) . ?
C6 N7 1.340(2) . ?
N7 C8 1.334(2) . ?
C8 C9 1.377(2) . ?
N10 O11 1.3934(18) . ?
C13 C14 1.393(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.484(4) . ?
C15 C16 1.369(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176341
