#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020562.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_4020562
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           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                90.00
_cell_angle_beta                 104.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4847(17)
_cell_length_b                   9.8989(10)
_cell_length_c                   17.9180(18)
_cell_measurement_temperature    203(2)
_cell_volume                     2829.3(5)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.185
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020562
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.84072(7) 1.12184(13) 0.06406(7) 0.0376(3) Uani 1 1 d . . .
C2 C 0.84055(7) 0.98228(13) 0.09348(7) 0.0372(3) Uani 1 1 d . . .
C3 C 0.76755(8) 0.92060(14) 0.09266(8) 0.0435(3) Uani 1 1 d . . .
H3 H 0.7184 0.9757 0.0757 0.052 Uiso 1 1 d R . .
C4 C 0.75171(8) 0.78131(14) 0.11340(8) 0.0426(3) Uani 1 1 d . . .
C5 C 0.80614(9) 0.67274(15) 0.11650(10) 0.0521(4) Uani 1 1 d . . .
H5 H 0.8616 0.6876 0.1102 0.063 Uiso 1 1 d R . .
C6 C 0.78051(9) 0.54439(16) 0.12887(10) 0.0566(4) Uani 1 1 d . . .
H6 H 0.8189 0.4712 0.1294 0.068 Uiso 1 1 d R . .
N7 N 0.70503(8) 0.51488(13) 0.13938(8) 0.0557(3) Uani 1 1 d . . .
C8 C 0.65337(9) 0.61890(16) 0.13864(10) 0.0571(4) Uani 1 1 d . . .
H8 H 0.5991 0.6009 0.1469 0.069 Uiso 1 1 d R . .
C9 C 0.67355(9) 0.75049(16) 0.12575(9) 0.0515(4) Uani 1 1 d . . .
H9 H 0.6338 0.8215 0.1256 0.062 Uiso 1 1 d R . .
N10 N 0.91213(6) 1.18120(11) 0.08403(6) 0.0384(2) Uani 1 1 d . . .
O11 O 0.90969(6) 1.31437(9) 0.05787(5) 0.0440(2) Uani 1 1 d . . .
H11 H 0.9614 1.3363 0.0744 0.066 Uiso 1 1 d R . .
C12 C 0.76314(8) 1.18541(15) 0.01515(10) 0.0529(4) Uani 1 1 d . . .
H12A H 0.7255 1.2087 0.0469 0.079 Uiso 1 1 d R . .
H12B H 0.7356 1.1222 -0.0246 0.079 Uiso 1 1 d R . .
H12C H 0.7780 1.2665 -0.0088 0.079 Uiso 1 1 d R . .
C13 C 0.92398(7) 0.91896(12) 0.12560(7) 0.0357(3) Uani 1 1 d . . .
C14 C 0.97602(8) 0.88446(14) 0.07863(7) 0.0436(3) Uani 1 1 d . . .
H14 H 0.9583 0.9024 0.0243 0.052 Uiso 1 1 d R . .
C15 C 1.05282(9) 0.82382(15) 0.10896(8) 0.0477(3) Uani 1 1 d . . .
H15 H 1.0879 0.8007 0.0754 0.057 Uiso 1 1 d R . .
C16 C 1.08028(8) 0.79604(15) 0.18724(8) 0.0468(3) Uani 1 1 d . . .
C17 C 1.02842(9) 0.83205(17) 0.23360(8) 0.0543(4) Uani 1 1 d . . .
H17 H 1.0458 0.8134 0.2879 0.065 Uiso 1 1 d R . .
C18 C 0.95160(9) 0.89266(16) 0.20362(8) 0.0484(3) Uani 1 1 d . . .
H18 H 0.9170 0.9167 0.2373 0.058 Uiso 1 1 d R . .
C19 C 1.16435(10) 0.7310(2) 0.22061(11) 0.0669(5) Uani 1 1 d . . .
H19A H 1.2066 0.8006 0.2368 0.100 Uiso 1 1 d R . .
H19B H 1.1789 0.6747 0.1817 0.100 Uiso 1 1 d R . .
H19C H 1.1616 0.6759 0.2647 0.100 Uiso 1 1 d R . .
C21 C 0.47783(8) 0.25913(13) 0.09504(8) 0.0409(3) Uani 1 1 d . . .
C22 C 0.39812(8) 0.31478(13) 0.10511(7) 0.0394(3) Uani 1 1 d . . .
C23 C 0.33012(8) 0.23626(14) 0.09736(8) 0.0449(3) Uani 1 1 d . . .
H23 H 0.3379 0.1420 0.0885 0.054 Uiso 1 1 d R . .
C24 C 0.24553(8) 0.27589(13) 0.10162(8) 0.0421(3) Uani 1 1 d . . .
C25 C 0.20807(8) 0.39857(14) 0.07433(8) 0.0472(3) Uani 1 1 d . . .
H25 H 0.2394 0.4657 0.0549 0.057 Uiso 1 1 d R . .
C26 C 0.12638(8) 0.42312(15) 0.07577(8) 0.0478(3) Uani 1 1 d . . .
H26 H 0.1019 0.5082 0.0563 0.057 Uiso 1 1 d R . .
N27 N 0.07890(7) 0.33561(12) 0.10240(7) 0.0462(3) Uani 1 1 d . . .
C28 C 0.11472(9) 0.21851(15) 0.12964(9) 0.0506(3) Uani 1 1 d . . .
H28 H 0.0823 0.1546 0.1502 0.061 Uiso 1 1 d R . .
C29 C 0.19598(9) 0.18507(14) 0.12971(9) 0.0499(3) Uani 1 1 d . . .
H29 H 0.2184 0.0989 0.1492 0.060 Uiso 1 1 d R . .
N30 N 0.54043(6) 0.34009(11) 0.11309(6) 0.0412(3) Uani 1 1 d . . .
O31 O 0.61490(6) 0.28187(10) 0.10431(6) 0.0489(2) Uani 1 1 d . . .
H31 H 0.6474 0.3535 0.1169 0.073 Uiso 1 1 d R . .
C32 C 0.48388(10) 0.11885(15) 0.06606(10) 0.0571(4) Uani 1 1 d . . .
H32A H 0.5253 0.1164 0.0360 0.086 Uiso 1 1 d R . .
H32B H 0.4298 0.0915 0.0339 0.086 Uiso 1 1 d R . .
H32C H 0.5005 0.0576 0.1095 0.086 Uiso 1 1 d R . .
C33 C 0.39858(7) 0.45926(12) 0.12855(7) 0.0371(3) Uani 1 1 d . . .
C34 C 0.41532(8) 0.56324(14) 0.08232(8) 0.0406(3) Uani 1 1 d . . .
H34 H 0.4286 0.5421 0.0345 0.049 Uiso 1 1 d R . .
C35 C 0.41295(8) 0.69622(13) 0.10481(8) 0.0427(3) Uani 1 1 d . . .
H35 H 0.4247 0.7670 0.0724 0.051 Uiso 1 1 d R . .
C36 C 0.39431(8) 0.73089(13) 0.17347(8) 0.0429(3) Uani 1 1 d . . .
C37 C 0.37882(8) 0.62705(14) 0.22020(8) 0.0435(3) Uani 1 1 d . . .
H37 H 0.3673 0.6484 0.2688 0.052 Uiso 1 1 d R . .
C38 C 0.38095(8) 0.49324(13) 0.19809(8) 0.0409(3) Uani 1 1 d . . .
H38 H 0.3695 0.4231 0.2310 0.049 Uiso 1 1 d R . .
C39 C 0.38896(11) 0.87625(14) 0.19613(10) 0.0576(4) Uani 1 1 d . . .
H39A H 0.3490 0.8851 0.2273 0.086 Uiso 1 1 d R . .
H39B H 0.3709 0.9310 0.1500 0.086 Uiso 1 1 d R . .
H39C H 0.4437 0.9065 0.2255 0.086 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 1.2832(16) . ?
C1 C2 1.4788(18) . ?
C1 C12 1.4946(18) . ?
C2 C3 1.3462(17) . ?
C2 C13 1.4887(17) . ?
C3 C4 1.4685(19) . ?
C4 C5 1.392(2) . ?
C4 C9 1.3951(18) . ?
C5 C6 1.374(2) . ?
C6 N7 1.3368(18) . ?
N7 C8 1.334(2) . ?
C8 C9 1.378(2) . ?
N10 O11 1.3962(13) . ?
C13 C18 1.3812(18) . ?
C13 C14 1.3876(18) . ?
C14 C15 1.3824(19) . ?
C15 C16 1.388(2) . ?
C16 C17 1.381(2) . ?
C16 C19 1.508(2) . ?
C17 C18 1.382(2) . ?
C21 N30 1.2820(16) . ?
C21 C22 1.4772(17) . ?
C21 C32 1.4947(19) . ?
C22 C23 1.3423(18) . ?
C22 C33 1.4901(17) . ?
C23 C24 1.4689(18) . ?
C24 C29 1.3915(19) . ?
C24 C25 1.3937(19) . ?
C25 C26 1.3751(19) . ?
C26 N27 1.3339(17) . ?
N27 C28 1.3361(18) . ?
C28 C29 1.3794(19) . ?
N30 O31 1.4004(13) . ?
C33 C38 1.3903(18) . ?
C33 C34 1.3918(17) . ?
C34 C35 1.3801(19) . ?
C35 C36 1.384(2) . ?
C36 C37 1.3896(19) . ?
C36 C39 1.5038(19) . ?
C37 C38 1.3856(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658463
