#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020178.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_4020178
loop_
_publ_author_name
'Arumugasamy Elangovan'
'Kuo-Ming Kao'
'Shu-Wen Yang'
'Yu-Ling Chen'
'Tong-Ing Ho'
'Yuhlong Oliver Su'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4460
_journal_page_last               4469
_journal_paper_doi               10.1021/jo0477953
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H18 N2'
_chemical_formula_weight         322.39
_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                81.7260(10)
_cell_angle_beta                 72.9830(10)
_cell_angle_gamma                71.805(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2870(2)
_cell_length_b                   9.3930(2)
_cell_length_c                   10.7350(3)
_cell_measurement_temperature    295(2)
_cell_volume                     849.25(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.261
_refine_ls_R_factor_obs          0.0483
_refine_ls_wR_factor_obs         0.1278
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020178
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.59394(14) 0.76747(13) 0.43201(12) 0.0558(3) Uani 1 d . .
N2 N 0.2235(2) -0.04113(14) 0.02629(13) 0.0646(4) Uani 1 d . .
C1 C 0.7001(2) 0.66305(15) 0.35291(13) 0.0508(3) Uani 1 d . .
C2 C 0.8624(2) 0.6548(2) 0.3261(2) 0.0668(4) Uani 1 d . .
H2A H 0.8915(2) 0.7205(2) 0.3643(2) 0.080 Uiso 1 calc R .
C3 C 0.9739(2) 0.5535(2) 0.2464(2) 0.0737(5) Uani 1 d . .
H3A H 1.0789(2) 0.5500(2) 0.2305(2) 0.088 Uiso 1 calc R .
C4 C 0.9338(2) 0.4526(2) 0.1865(2) 0.0691(4) Uani 1 d . .
H4A H 1.0122(2) 0.3838(2) 0.1311(2) 0.083 Uiso 1 calc R .
C5 C 0.7813(2) 0.4551(2) 0.20935(15) 0.0583(4) Uani 1 d . .
H5A H 0.7563(2) 0.3878(2) 0.16939(15) 0.070 Uiso 1 calc R .
C6 C 0.65960(15) 0.55923(14) 0.29358(12) 0.0466(3) Uani 1 d . .
C7 C 0.5001(2) 0.56488(13) 0.32277(12) 0.0453(3) Uani 1 d . .
C8 C 0.38803(15) 0.67089(14) 0.40847(12) 0.0463(3) Uani 1 d . .
C9 C 0.2249(2) 0.6826(2) 0.44663(14) 0.0558(4) Uani 1 d . .
H9A H 0.1884(2) 0.6172(2) 0.41502(14) 0.067 Uiso 1 calc R .
C10 C 0.1222(2) 0.7879(2) 0.5284(2) 0.0666(4) Uani 1 d . .
H10A H 0.0160(2) 0.7937(2) 0.5531(2) 0.080 Uiso 1 calc R .
C11 C 0.1752(2) 0.8889(2) 0.5765(2) 0.0703(4) Uani 1 d . .
H11A H 0.1030(2) 0.9615(2) 0.6318(2) 0.084 Uiso 1 calc R .
C12 C 0.3289(2) 0.8818(2) 0.54375(15) 0.0636(4) Uani 1 d . .
H12A H 0.3613(2) 0.9495(2) 0.57656(15) 0.076 Uiso 1 calc R .
C13 C 0.4419(2) 0.77174(15) 0.45939(13) 0.0503(3) Uani 1 d . .
C14 C 0.4526(2) 0.46297(15) 0.26714(13) 0.0508(3) Uani 1 d . .
C15 C 0.4128(2) 0.37623(15) 0.22257(14) 0.0513(3) Uani 1 d . .
C16 C 0.36525(14) 0.26997(14) 0.17219(13) 0.0481(3) Uani 1 d . .
C17 C 0.3622(2) 0.2802(2) 0.04252(14) 0.0538(3) Uani 1 d . .
H17A H 0.3916(2) 0.3578(2) -0.01284(14) 0.065 Uiso 1 calc R .
C18 C 0.3168(2) 0.1784(2) -0.00587(13) 0.0540(3) Uani 1 d . .
H18A H 0.3158(2) 0.1888(2) -0.09311(13) 0.065 Uiso 1 calc R .
C19 C 0.27193(15) 0.05932(14) 0.07372(13) 0.0478(3) Uani 1 d . .
C20 C 0.2765(2) 0.0488(2) 0.20443(14) 0.0544(3) Uani 1 d . .
H20A H 0.2484(2) -0.0293(2) 0.25998(14) 0.065 Uiso 1 calc R .
C21 C 0.3216(2) 0.1516(2) 0.25183(14) 0.0543(3) Uani 1 d . .
H21A H 0.3230(2) 0.1420(2) 0.33894(14) 0.065 Uiso 1 calc R .
C22 C 0.2250(2) -0.0320(2) -0.1091(2) 0.0722(5) Uani 1 d . .
H22A H 0.1879(2) -0.1107(2) -0.1246(2) 0.108 Uiso 1 calc R .
H22B H 0.3303(2) -0.0428(2) -0.1626(2) 0.108 Uiso 1 calc R .
H22C H 0.1579(2) 0.0636(2) -0.1303(2) 0.108 Uiso 1 calc R .
C23 C 0.2039(2) -0.1769(2) 0.1013(2) 0.0783(5) Uani 1 d . .
H23A H 0.1700(2) -0.2333(2) 0.0533(2) 0.117 Uiso 1 calc R .
H23B H 0.1264(2) -0.1521(2) 0.1827(2) 0.117 Uiso 1 calc R .
H23C H 0.3021(2) -0.2360(2) 0.1178(2) 0.117 Uiso 1 calc 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
N1 C1 1.342(2) . ?
N1 C13 1.345(2) . ?
N2 C19 1.374(2) . ?
N2 C22 1.440(2) . ?
N2 C23 1.440(2) . ?
C1 C2 1.428(2) . ?
C1 C6 1.430(2) . ?
C2 C3 1.345(2) . ?
C3 C4 1.409(2) . ?
C4 C5 1.357(2) . ?
C5 C6 1.421(2) . ?
C6 C7 1.407(2) . ?
C7 C8 1.406(2) . ?
C7 C14 1.432(2) . ?
C8 C9 1.421(2) . ?
C8 C13 1.432(2) . ?
C9 C10 1.352(2) . ?
C10 C11 1.411(2) . ?
C11 C12 1.348(2) . ?
C12 C13 1.424(2) . ?
C14 C15 1.197(2) . ?
C15 C16 1.433(2) . ?
C16 C17 1.390(2) . ?
C16 C21 1.391(2) . ?
C17 C18 1.372(2) . ?
C18 C19 1.401(2) . ?
C19 C20 1.404(2) . ?
C20 C21 1.374(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9636276
