#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/11/4021146.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_4021146
loop_
_publ_author_name
'Jiang Zhu'
'Xiao-Zhong Wang'
'Ying-Qi Chen'
'Xi-Kui Jiang'
'Xin-Zhi Chen'
'Zhan-Ting Li'
_publ_section_title
;
 Hydrogen-Bonding-Induced Planar, Rigid, and Zigzag
 Oligoanthranilamides. Synthesis, Characterization,
 and Self-Assembly of a Metallocyclophane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6221
_journal_page_last               6227
_journal_paper_doi               10.1021/jo0490705
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H24 N2 O6'
_chemical_formula_weight         436.45
_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                 96.903(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0914(9)
_cell_length_b                   13.6806(15)
_cell_length_c                   20.184(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2218.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.307
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021146
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1983(2) -0.00544(12) -0.08625(9) 0.0793(6) Uani 1 1 d . . .
O2 O 0.1573(2) -0.16259(11) 0.12742(8) 0.0766(6) Uani 1 1 d . . .
O3 O 0.4369(3) 0.25614(12) 0.04473(10) 0.1240(9) Uani 1 1 d . . .
O4 O 0.3433(2) 0.19185(13) -0.15528(9) 0.0847(6) Uani 1 1 d . . .
O5 O 0.5420(2) 0.08407(11) 0.21681(8) 0.0717(5) Uani 1 1 d . . .
O6 O 0.2776(2) -0.14882(11) 0.28469(8) 0.0791(6) Uani 1 1 d . . .
N1 N 0.3764(2) 0.13430(15) -0.02838(11) 0.0569(6) Uani 1 1 d . . .
N2 N 0.3440(2) -0.03137(14) 0.18888(10) 0.0564(6) Uani 1 1 d . . .
C1 C 0.3232(3) 0.06019(16) 0.01365(12) 0.0492(6) Uani 1 1 d . . .
C2 C 0.2287(3) -0.01500(18) -0.01846(13) 0.0567(7) Uani 1 1 d . . .
C3 C 0.1711(3) -0.08989(19) 0.01793(15) 0.0621(7) Uani 1 1 d . . .
C4 C 0.2103(3) -0.09170(16) 0.08596(14) 0.0564(7) Uani 1 1 d . . .
C5 C 0.3084(3) -0.01897(16) 0.11904(12) 0.0497(6) Uani 1 1 d . . .
C6 C 0.3649(3) 0.05687(17) 0.08212(13) 0.0511(7) Uani 1 1 d . . .
C7 C 0.4254(3) 0.2258(2) -0.01222(14) 0.0671(8) Uani 1 1 d . . .
C8 C 0.4706(3) 0.29066(19) -0.06763(13) 0.0610(7) Uani 1 1 d . . .
C9 C 0.5551(4) 0.3762(2) -0.04735(18) 0.0842(9) Uani 1 1 d . . .
C10 C 0.6021(4) 0.4421(3) -0.0932(2) 0.1069(12) Uani 1 1 d . . .
C11 C 0.5654(4) 0.4234(3) -0.1599(2) 0.1099(14) Uani 1 1 d . . .
C12 C 0.4803(4) 0.3411(3) -0.18221(19) 0.0879(10) Uani 1 1 d . . .
C13 C 0.4317(3) 0.2743(2) -0.13574(15) 0.0678(8) Uani 1 1 d . . .
C14 C 0.4576(3) 0.01450(16) 0.23240(12) 0.0505(6) Uani 1 1 d . . .
C15 C 0.4789(3) -0.02397(16) 0.30271(12) 0.0492(6) Uani 1 1 d . . .
C16 C 0.5970(3) 0.0228(2) 0.34688(15) 0.0683(8) Uani 1 1 d . . .
C17 C 0.6342(4) -0.0052(2) 0.41210(17) 0.0943(11) Uani 1 1 d . . .
C18 C 0.5475(4) -0.0814(3) 0.43516(17) 0.0944(11) Uani 1 1 d . . .
C19 C 0.4297(4) -0.1315(2) 0.39366(15) 0.0725(8) Uani 1 1 d . . .
C20 C 0.3944(3) -0.10219(17) 0.32805(13) 0.0587(7) Uani 1 1 d . . .
C21 C 0.1268(6) -0.0850(3) -0.1239(2) 0.0968(11) Uani 1 1 d . . .
C22 C 0.0582(6) -0.2412(3) 0.0978(2) 0.0901(11) Uani 1 1 d . . .
C23 C 0.2608(7) 0.1835(3) -0.2217(2) 0.1013(13) Uani 1 1 d . . .
C24 C 0.1970(6) -0.2357(3) 0.3044(2) 0.0925(11) Uani 1 1 d . . .
H1 H 0.111(2) -0.1412(11) -0.0036(9) 0.045(6) Uiso 1 1 d . . .
H2 H 0.433(2) 0.1061(12) 0.1036(9) 0.052(7) Uiso 1 1 d . . .
H3 H 0.579(3) 0.3855(17) 0.0032(13) 0.127(12) Uiso 1 1 d . . .
H4 H 0.651(4) 0.502(2) -0.0802(17) 0.183(19) Uiso 1 1 d . . .
H5 H 0.579(3) 0.4688(17) -0.1945(13) 0.110(11) Uiso 1 1 d . . .
H6 H 0.448(3) 0.3291(17) -0.2282(12) 0.091(11) Uiso 1 1 d . . .
H7 H 0.654(2) 0.0756(12) 0.3280(9) 0.056(7) Uiso 1 1 d . . .
H8 H 0.707(3) 0.0316(15) 0.4431(11) 0.083(9) Uiso 1 1 d . . .
H9 H 0.572(3) -0.0992(14) 0.4800(11) 0.077(9) Uiso 1 1 d . . .
H10 H 0.371(3) -0.1869(15) 0.4079(11) 0.087(9) Uiso 1 1 d . . .
H11 H 0.114(3) -0.0618(18) -0.1704(13) 0.127(13) Uiso 1 1 d . . .
H12 H 0.007(3) -0.1064(17) -0.1121(12) 0.116(11) Uiso 1 1 d . . .
H13 H 0.191(3) -0.1477(15) -0.1120(11) 0.081(10) Uiso 1 1 d . . .
H14 H -0.038(5) -0.214(2) 0.0713(18) 0.19(2) Uiso 1 1 d . . .
H15 H 0.121(4) -0.2724(19) 0.0674(14) 0.124(14) Uiso 1 1 d . . .
H16 H 0.042(3) -0.2783(17) 0.1385(13) 0.108(12) Uiso 1 1 d . . .
H17 H 0.207(3) 0.2442(16) -0.2335(11) 0.082(9) Uiso 1 1 d . . .
H18 H 0.350(4) 0.185(2) -0.2461(16) 0.144(18) Uiso 1 1 d . . .
H19 H 0.199(3) 0.1219(18) -0.2239(13) 0.117(13) Uiso 1 1 d . . .
H20 H 0.127(3) -0.2612(17) 0.2608(13) 0.121(12) Uiso 1 1 d . . .
H21 H 0.274(3) -0.2830(18) 0.3236(14) 0.126(14) Uiso 1 1 d . . .
H22 H 0.140(3) -0.2173(18) 0.3468(14) 0.123(13) Uiso 1 1 d . . .
H23 H 0.359(3) 0.1192(16) -0.0765(12) 0.097(10) Uiso 1 1 d . . .
H24 H 0.282(3) -0.0889(15) 0.2067(11) 0.083(8) Uiso 1 1 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 C2 1.367(2) . ?
O1 C21 1.411(3) . ?
O2 C4 1.382(2) . ?
O2 C22 1.429(3) . ?
O3 C7 1.215(3) . ?
O4 C13 1.369(3) . ?
O4 C23 1.429(4) . ?
O5 C14 1.234(2) . ?
O6 C20 1.367(2) . ?
O6 C24 1.434(3) . ?
N1 C7 1.342(3) . ?
N1 C1 1.422(3) . ?
N1 H23 0.99(2) . ?
N2 C14 1.348(3) . ?
N2 C5 1.415(3) . ?
N2 H24 1.02(2) . ?
C1 C6 1.383(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.372(3) . ?
C3 H1 0.930(15) . ?
C4 C5 1.392(3) . ?
C5 C6 1.387(3) . ?
C6 H2 0.943(16) . ?
C7 C8 1.507(3) . ?
C8 C13 1.391(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.378(4) . ?
C9 H3 1.02(2) . ?
C10 C11 1.367(5) . ?
C10 H4 0.93(3) . ?
C11 C12 1.367(4) . ?
C11 H5 0.95(2) . ?
C12 C13 1.399(4) . ?
C12 H6 0.95(2) . ?
C14 C15 1.504(3) . ?
C15 C16 1.383(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.369(3) . ?
C16 H7 0.960(18) . ?
C17 C18 1.369(4) . ?
C17 H8 0.95(2) . ?
C18 C19 1.374(4) . ?
C18 H9 0.94(2) . ?
C19 C20 1.380(3) . ?
C19 H10 0.96(2) . ?
C21 H11 0.98(2) . ?
C21 H12 1.06(3) . ?
C21 H13 1.015(19) . ?
C22 H14 0.97(3) . ?
C22 H15 0.94(3) . ?
C22 H16 0.99(2) . ?
C23 H17 0.95(2) . ?
C23 H18 0.92(3) . ?
C23 H19 0.98(2) . ?
C24 H20 1.05(3) . ?
C24 H21 0.95(2) . ?
C24 H22 1.05(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9410967
