#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012124.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_2012124
loop_
_publ_author_name
'Chernyshev, Vladimir V.'
'Tafeenko, Victor A.'
'Ryabova, Svetlana Yu.'
'Sonneveld, Eduard J.'
'Schenk, Hendrik'
_publ_section_title
;
Thermal isomerization pathway of 1-(4-nitro-phenyl)-2-phenylimino-2,5-dihydro-
1H-pyrido[3,2-b]indole-3-carbonitrile discovered by laboratory powder data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              982
_journal_page_last               984
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H15 N5 O2'
_chemical_formula_sum            'C24 H15 N5 O2'
_chemical_formula_weight         405.41
_chemical_melting_point          601.0(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.466(8)
_cell_length_b                   24.859(9)
_cell_length_c                   6.906(3)
_cell_measurement_temperature    295(2)
_cell_volume                     3857(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.396
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '600-602' was changed to '601.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .1759(7) .4555(4) -.475(2) .081(4) Uiso d . 1 . C
C2 .2033(7) .4880(6) -.6117(15) .081(4) Uiso d . 1 . C
C3 .2024(7) .5452(6) -.5948(15) .081(4) Uiso d . 1 . C
C4 .1734(7) .5710(5) -.4437(17) .081(4) Uiso d . 1 . C
C5 .1453(7) .5377(6) -.3033(17) .081(4) Uiso d . 1 . C
C6 .1472(7) .4815(5) -.3190(16) .081(4) Uiso d . 1 . C
N7 .1143(6) .5535(4) -.1367(15) .081(4) Uiso d . 1 . N
C8 .1152(7) .4612(6) -.1552(15) .081(4) Uiso d . 1 . C
C9 .0953(7) .5064(5) -.0477(16) .081(4) Uiso d . 1 . C
N10 .1019(6) .4088(4) -.0983(11) .081(4) Uiso d . 1 . N
C11 .0621(7) .4992(6) .1273(15) .081(4) Uiso d . 1 . C
C12 .0707(7) .4024(5) .0662(15) .081(4) Uiso d . 1 . C
C13 .0500(7) .4471(5) .1792(15) .081(4) Uiso d . 1 . C
C14 .1000(6) .3121(6) .1645(14) .081(4) Uiso d . 1 . C
C15 .1586(7) .3314(5) .2156(16) .081(4) Uiso d . 1 . C
C16 .2037(7) .2957(6) .2571(15) .081(4) Uiso d . 1 . C
C17 .1926(7) .2394(5) .2510(17) .081(4) Uiso d . 1 . C
C18 .1351(6) .2191(5) .1979(17) .081(4) Uiso d . 1 . C
C19 .0900(6) .2547(5) .1543(15) .081(4) Uiso d . 1 . C
N20 .0548(6) .3489(4) .1327(13) .081(4) Uiso d . 1 . N
C21 -.0054(7) .3342(4) .0910(16) .081(4) Uiso d . 1 . C
C22 -.0275(8) .3449(6) -.0985(16) .081(4) Uiso d . 1 . C
C23 -.0867(7) .3344(6) -.1429(14) .081(4) Uiso d . 1 . C
C24 -.1251(6) .3130(6) -.0016(17) .081(4) Uiso d . 1 . C
C25 -.1039(7) .3038(5) .1877(16) .081(4) Uiso d . 1 . C
C26 -.0442(6) .3135(6) .2315(16) .081(4) Uiso d . 1 . C
N27 .2392(5) .2029(4) .2941(14) .081(4) Uiso d . 1 . N
O28 .2863(4) .2167(3) .3701(9) .081(4) Uiso d . 1 . O
O29 .2349(4) .1541(7) .2553(10) .081(4) Uiso d . 1 . O
C30 .0241(5) .4343(4) .3628(15) .081(4) Uiso d . 1 . C
N31 -.0020(5) .4256(3) .5065(13) .081(4) Uiso d . 1 . N
H32 .109(4) .585(3) -.101(9) .051 Uiso d . 1 . H
H33 .174(4) .417(3) -.473(9) .051 Uiso d . 1 . H
H34 .224(4) .471(3) -.723(9) .051 Uiso d . 1 . H
H35 .222(4) .568(3) -.696(9) .051 Uiso d . 1 . H
H36 .170(4) .609(3) -.420(10) .051 Uiso d . 1 . H
H37 .050(4) .530(3) .197(9) .051 Uiso d . 1 . H
H38 .163(4) .369(3) .219(9) .051 Uiso d . 1 . H
H39 .243(4) .308(3) .291(10) .051 Uiso d . 1 . H
H40 .130(4) .181(3) .193(10) .051 Uiso d . 1 . H
H41 .051(4) .244(3) .121(9) .051 Uiso d . 1 . H
H42 .002(4) .360(3) -.186(9) .051 Uiso d . 1 . H
H43 -.101(4) .342(3) -.278(11) .051 Uiso d . 1 . H
H44 -.168(4) .307(3) -.032(10) .051 Uiso d . 1 . H
H45 -.130(4) .288(3) .290(10) .051 Uiso d . 1 . H
H46 -.026(4) .308(2) .359(9) .051 Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.39(2) no
C1 C6 . 1.41(2) no
C1 H33 . .96(7) no
C2 C3 . 1.43(2) no
C2 H34 . 1.00(7) no
C3 C4 . 1.39(2) no
C3 H35 . 1.00(7) no
C4 C5 . 1.42(2) no
C4 H36 . .96(7) no
C5 C6 . 1.40(2) no
C5 N7 . 1.40(2) no
C6 C8 . 1.43(2) no
N7 C9 . 1.39(2) no
N7 H32 . .82(7) no
C8 C9 . 1.42(2) no
C8 N10 . 1.39(2) no
C9 C11 . 1.43(2) no
N10 C12 . 1.34(2) no
C11 C13 . 1.37(2) no
C11 H37 . .94(7) no
C12 C13 . 1.44(2) no
C12 N20 . 1.45(2) no
C13 C30 . 1.43(2) no
C14 C15 . 1.45(2) no
C14 C19 . 1.45(2) no
C14 N20 . 1.38(2) no
C15 C16 . 1.38(2) no
C15 H38 . .95(8) no
C16 C17 . 1.42(2) no
C16 H39 . .95(8) no
C17 C18 . 1.43(2) no
C17 N27 . 1.42(2) no
C18 C19 . 1.38(2) no
C18 H40 . .95(7) no
C19 H41 . .95(8) no
N20 C21 . 1.43(2) no
C21 C22 . 1.42(2) no
C21 C26 . 1.40(2) no
C22 C23 . 1.39(2) no
C22 H42 . .97(8) no
C23 C24 . 1.41(2) no
C23 H43 . 1.00(8) no
C24 C25 . 1.41(2) no
C24 H44 . 1.00(8) no
C25 C26 . 1.40(2) no
C25 H45 . .99(7) no
C26 H46 . .97(7) no
N27 O28 . 1.230(10) no
N27 O29 . 1.25(2) no
C30 N31 . 1.170(10) no