#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100855.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_4100855
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6093(18)
_cell_length_b                   6.4190(6)
_cell_length_c                   22.173(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2462.6(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.269
_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      'C 2/c'
_cod_database_code               4100855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N1 N 0.66017(5) 0.72005(14) 0.06779(4) 0.0190(2) Uani 1 1 d . . .
N2 N 0.68941(6) 0.89832(15) 0.04915(5) 0.0238(2) Uani 1 1 d . . .
N3 N 0.63582(6) 1.04241(15) 0.04642(5) 0.0271(2) Uani 1 1 d . . .
C4 C 0.57272(7) 0.95616(18) 0.06306(5) 0.0243(3) Uani 1 1 d . . .
H4A H 0.5259 1.0275 0.0648 0.029 Uiso 1 1 calc R . .
C5 C 0.58665(6) 0.74965(17) 0.07701(5) 0.0192(2) Uani 1 1 d . . .
C6 C 0.53729(6) 0.58854(17) 0.09712(5) 0.0188(2) Uani 1 1 d . . .
C7 C 0.46176(6) 0.56246(18) 0.06515(5) 0.0221(2) Uani 1 1 d . . .
H7A H 0.4429 0.6472 0.0305 0.026 Uiso 1 1 calc R . .
C8 C 0.41418(6) 0.4131(2) 0.08389(5) 0.0246(3) Uani 1 1 d . . .
H8A H 0.3630 0.3950 0.0617 0.029 Uiso 1 1 calc R . .
C9 C 0.44092(6) 0.29001(19) 0.13478(5) 0.0246(3) Uani 1 1 d . . .
H9A H 0.4083 0.1869 0.1472 0.030 Uiso 1 1 calc R . .
C10 C 0.51541(6) 0.31789(19) 0.16743(5) 0.0247(3) Uani 1 1 d . . .
H10A H 0.5335 0.2356 0.2028 0.030 Uiso 1 1 calc R . .
C11 C 0.56343(6) 0.46568(18) 0.14853(5) 0.0215(2) Uani 1 1 d . . .
H11A H 0.6146 0.4832 0.1708 0.026 Uiso 1 1 calc R . .
C12 C 0.70624(6) 0.53059(17) 0.07127(5) 0.0196(2) Uani 1 1 d . . .
H12A H 0.7376 0.5347 0.0386 0.024 Uiso 1 1 calc R . .
H12B H 0.6709 0.4097 0.0630 0.024 Uiso 1 1 calc R . .
C13 C 0.75968(6) 0.49737(17) 0.13224(5) 0.0192(2) Uani 1 1 d . . .
C14 C 0.76368(6) 0.63338(19) 0.18138(5) 0.0230(2) Uani 1 1 d . . .
H14A H 0.7324 0.7550 0.1772 0.028 Uiso 1 1 calc R . .
C15 C 0.81323(7) 0.5926(2) 0.23669(5) 0.0268(3) Uani 1 1 d . . .
H15A H 0.8147 0.6846 0.2704 0.032 Uiso 1 1 calc R . .
C16 C 0.86028(7) 0.4186(2) 0.24263(6) 0.0282(3) Uani 1 1 d . . .
H16A H 0.8947 0.3921 0.2802 0.034 Uiso 1 1 calc R . .
C17 C 0.85700(7) 0.2828(2) 0.19357(6) 0.0300(3) Uani 1 1 d . . .
H17A H 0.8893 0.1632 0.1975 0.036 Uiso 1 1 calc R . .
C18 C 0.80659(7) 0.32138(18) 0.13895(5) 0.0253(3) Uani 1 1 d . . .
H18A H 0.8040 0.2267 0.1057 0.030 Uiso 1 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 N2 1.3508(13) . ?
N1 C5 1.3609(14) . ?
N1 C12 1.4560(14) . ?
N2 N3 1.3148(14) . ?
N3 C4 1.3525(15) . ?
C4 C5 1.3729(16) . ?
C5 C6 1.4725(15) . ?
C6 C11 1.3922(16) . ?
C6 C7 1.3960(15) . ?
C7 C8 1.3871(16) . ?
C8 C9 1.3861(17) . ?
C9 C10 1.3871(16) . ?
C10 C11 1.3865(16) . ?
C12 C13 1.5119(15) . ?
C13 C14 1.3877(16) . ?
C13 C18 1.3911(16) . ?
C14 C15 1.3913(17) . ?
C15 C16 1.3826(18) . ?
C16 C17 1.3869(18) . ?
C17 C18 1.3844(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10490567
