#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020482.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_4020482
loop_
_publ_author_name
'Jye-Shane Yang'
'Yan-Duo Lin'
'Ya-Ho Chang'
'Shin-Shin Wang'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C25 H21 N3'
_chemical_formula_weight         363.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7312(3)
_cell_length_b                   8.9039(5)
_cell_length_c                   37.933(2)
_cell_measurement_temperature    294(2)
_cell_volume                     1935.74(19)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.247
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.0840(3) 0.98015(19) 0.18538(4) 0.0504(4) Uani 1 1 d . . .
N2 N -0.1175(4) 1.1912(2) 0.20351(5) 0.0607(5) Uani 1 1 d . . .
N3 N -0.1437(3) 0.7663(2) 0.17874(5) 0.0585(5) Uani 1 1 d . . .
C1 C -0.2546(5) 1.2626(3) 0.22687(7) 0.0724(7) Uani 1 1 d . . .
C2 C -0.3507(4) 1.1960(3) 0.25548(7) 0.0725(7) Uani 1 1 d . . .
C3 C -0.3032(4) 1.0466(3) 0.26102(6) 0.0692(6) Uani 1 1 d . . .
C4 C -0.1673(4) 0.9697(3) 0.23760(5) 0.0583(5) Uani 1 1 d . . .
C5 C -0.0761(3) 1.0467(2) 0.20894(5) 0.0493(4) Uani 1 1 d . . .
C6 C 0.0555(4) 0.8363(2) 0.17183(5) 0.0479(4) Uani 1 1 d . . .
C7 C 0.2295(4) 0.7710(2) 0.15099(6) 0.0593(5) Uani 1 1 d . . .
C8 C 0.1960(5) 0.6280(3) 0.13880(6) 0.0710(7) Uani 1 1 d . . .
C9 C -0.0066(5) 0.5511(3) 0.14714(7) 0.0715(7) Uani 1 1 d . . .
C10 C -0.1686(5) 0.6254(3) 0.16668(6) 0.0659(6) Uani 1 1 d . . .
C11 C 0.2836(4) 1.0717(2) 0.17479(5) 0.0525(5) Uani 1 1 d . . .
C12 C 0.2675(3) 1.1420(2) 0.13852(5) 0.0476(4) Uani 1 1 d . . .
C13 C 0.0767(4) 1.1220(2) 0.11678(6) 0.0548(5) Uani 1 1 d . . .
C14 C 0.0612(4) 1.1918(3) 0.08407(5) 0.0599(5) Uani 1 1 d . . .
C15 C 0.2354(4) 1.2827(2) 0.07235(6) 0.0594(5) Uani 1 1 d . . .
C16 C 0.4312(5) 1.3019(3) 0.09388(7) 0.0677(6) Uani 1 1 d . . .
C17 C 0.4491(4) 1.2304(2) 0.12659(6) 0.0574(5) Uani 1 1 d . . .
C18 C 0.2028(5) 1.3577(3) 0.03768(7) 0.0687(6) Uani 1 1 d . . .
C19 C 0.3374(5) 1.4567(3) 0.02329(6) 0.0694(6) Uani 1 1 d . . .
C20 C 0.2922(5) 1.5357(3) -0.01034(6) 0.0626(6) Uani 1 1 d . . .
C21 C 0.0945(5) 1.5147(3) -0.03161(6) 0.0668(6) Uani 1 1 d . . .
C22 C 0.0663(5) 1.5947(3) -0.06249(6) 0.0712(7) Uani 1 1 d . . .
C23 C 0.2338(5) 1.6964(3) -0.07264(6) 0.0706(6) Uani 1 1 d . . .
C24 C 0.4275(5) 1.7193(3) -0.05174(7) 0.0739(7) Uani 1 1 d . . .
C25 C 0.4557(5) 1.6388(3) -0.02127(6) 0.0689(6) Uani 1 1 d . . .
H1A H -0.2472 1.3709 0.2236 0.080 Uiso 1 1 d . . .
H2A H -0.4417 1.2505 0.2740 0.080 Uiso 1 1 d . . .
H3A H -0.3440 0.9943 0.2799 0.080 Uiso 1 1 d . . .
H4A H -0.1394 0.8717 0.2395 0.080 Uiso 1 1 d . . .
H7A H 0.3731 0.8240 0.1440 0.080 Uiso 1 1 d . . .
H8A H 0.3229 0.5793 0.1242 0.080 Uiso 1 1 d . . .
H9A H -0.0351 0.4512 0.1398 0.080 Uiso 1 1 d . . .
H10A H -0.3213 0.5702 0.1725 0.080 Uiso 1 1 d . . .
H11A H 0.4260 1.0109 0.1738 0.080 Uiso 1 1 d . . .
H11B H 0.3099 1.1508 0.1903 0.080 Uiso 1 1 d . . .
H13A H -0.0672 1.0605 0.1241 0.080 Uiso 1 1 d . . .
H14A H -0.0869 1.1813 0.0674 0.080 Uiso 1 1 d . . .
H16A H 0.5654 1.3521 0.0891 0.080 Uiso 1 1 d . . .
H17A H 0.5666 1.2388 0.1406 0.080 Uiso 1 1 d . . .
H18A H 0.0570 1.3232 0.0206 0.080 Uiso 1 1 d . . .
H19A H 0.4732 1.4902 0.0399 0.080 Uiso 1 1 d . . .
H21A H -0.0079 1.4497 -0.0236 0.080 Uiso 1 1 d . . .
H22A H -0.0740 1.5793 -0.0797 0.080 Uiso 1 1 d . . .
H23A H 0.2077 1.7498 -0.0947 0.080 Uiso 1 1 d . . .
H24A H 0.5524 1.7927 -0.0595 0.080 Uiso 1 1 d . . .
H25A H 0.5940 1.6567 -0.0073 0.080 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
N1 C6 1.390(3) . ?
N1 C5 1.411(2) . ?
N1 C11 1.461(3) . ?
N2 C5 1.325(3) . ?
N2 C1 1.343(3) . ?
N3 C6 1.327(3) . ?
N3 C10 1.343(3) . ?
C1 C2 1.354(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.366(3) . ?
C4 C5 1.388(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.368(3) . ?
C8 C9 1.385(4) . ?
C9 C10 1.359(4) . ?
C11 C12 1.514(3) . ?
C12 C13 1.381(3) . ?
C12 C17 1.381(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.360(3) . ?
C15 C16 1.399(4) . ?
C15 C18 1.487(3) . ?
C16 C17 1.398(3) . ?
C18 C19 1.292(4) . ?
C19 C20 1.480(3) . ?
C20 C25 1.376(4) . ?
C20 C21 1.404(4) . ?
C21 C22 1.381(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.369(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658457
