#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100236.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_2100236
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              192
_journal_page_last               199
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C17 H13 N3 O2'
_chemical_formula_weight         291.30
_chemical_melting_point          555.6(5)
_symmetry_cell_setting           orthorhombic
_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                   23.97(2)
_cell_length_b                   10.609(8)
_cell_length_c                   5.457(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1387.0(17)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.395
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '282-283 C' was changed to '555.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), 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               2100236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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
C11 0.8705(4) 0.7791(8) 0.8016(16) 0.053(2) Uiso d . 1 . C
C9 0.8031(3) 0.8642(9) 1.0901(13) 0.053(2) Uiso d . 1 . C
C7 0.8374(4) 1.0002(7) 0.7592(16) 0.053(2) Uiso d . 1 . C
C10 0.8358(4) 0.7651(8) 1.0135(17) 0.053(2) Uiso d . 1 . C
C8 0.8034(3) 0.9817(8) 0.9645(18) 0.053(2) Uiso d . 1 . C
C13 0.8713(3) 0.8972(8) 0.6837(15) 0.053(2) Uiso d . 1 . C
C12 0.9096(4) 0.6984(7) 0.6746(16) 0.053(2) Uiso d . 1 . C
C14 0.9300(3) 0.7683(8) 0.4714(15) 0.053(2) Uiso d . 1 . C
N6 0.9067(3) 0.8895(6) 0.4825(13) 0.053(2) Uiso d . 1 . N
N1 0.9227(3) 0.5715(6) 0.7259(14) 0.053(2) Uiso d . 1 . N
C5 0.9694(4) 0.7336(7) 0.2886(17) 0.053(2) Uiso d . 1 . C
N4 1.0126(3) 0.6574(6) 0.3393(12) 0.053(2) Uiso d . 1 . N
C2 0.9748(4) 0.5142(7) 0.6674(15) 0.053(2) Uiso d . 1 . C
C3 1.0197(4) 0.6060(9) 0.5915(15) 0.053(2) Uiso d . 1 . C
O15 1.0475(2) 0.6164(4) 0.1744(9) 0.053(2) Uiso d . 1 . O
O16 0.9802(2) 0.3977(5) 0.6573(9) 0.053(2) Uiso d . 1 . O
C17 0.8804(4) 0.4883(7) 0.8345(18) 0.053(2) Uiso d . 1 . C
C18 0.8927(4) 0.4171(9) 1.0478(16) 0.053(2) Uiso d . 1 . C
C19 0.8528(4) 0.3386(8) 1.1426(16) 0.053(2) Uiso d . 1 . C
C20 0.7974(4) 0.3382(9) 1.0478(17) 0.053(2) Uiso d . 1 . C
C21 0.7857(4) 0.4095(9) 0.8375(16) 0.053(2) Uiso d . 1 . C
C22 0.8266(4) 0.4854(8) 0.7333(18) 0.053(2) Uiso d . 1 . C
H9 0.7803 0.8538 1.2264 0.050 Uiso d . 1 . H
H7 0.8378 1.0769 0.6761 0.050 Uiso d . 1 . H
H10 0.8353 0.6896 1.1000 0.050 Uiso d . 1 . H
H8 0.7807 1.0466 1.0189 0.050 Uiso d . 1 . H
H6 0.9132 0.9495 0.3803 0.050 Uiso d . 1 . H
H5 0.9651 0.7648 0.1307 0.050 Uiso d . 1 . H
H31 1.0556 0.5640 0.6015 0.050 Uiso d . 1 . H
H32 1.0201 0.6756 0.7067 0.050 Uiso d . 1 . H
H18 0.9274 0.4236 1.1224 0.050 Uiso d . 1 . H
H19 0.8620 0.2847 1.2708 0.050 Uiso d . 1 . H
H20 0.7695 0.2915 1.1239 0.050 Uiso d . 1 . H
H21 0.7503 0.4059 0.7673 0.050 Uiso d . 1 . H
H22 0.8183 0.5342 0.5965 0.050 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
C11 C13 . 1.411(14) ?
C11 C10 . 1.428(14) ?
C11 C12 . 1.446(14) ?
C9 C10 . 1.376(14) ?
C9 C8 . 1.423(14) ?
C9 H9 . 0.93 ?
C7 C8 . 1.403(14) ?
C7 C13 . 1.419(14) ?
C7 H7 . 0.93 ?
C10 H10 . 0.93 ?
C8 H8 . 0.93 ?
C13 N6 . 1.398(12) ?
C12 N1 . 1.411(12) ?
C12 C14 . 1.422(14) ?
C14 N6 . 1.403(13) ?
C14 C5 . 1.419(14) ?
N6 H6 . 0.86 ?
N1 C2 . 1.426(12) ?
N1 C17 . 1.464(12) ?
C5 N4 . 1.343(12) ?
C5 H5 . 0.93 ?
N4 O15 . 1.303(10) ?
N4 C3 . 1.492(12) ?
C2 O16 . 1.242(12) ?
C2 C3 . 1.514(14) ?
C3 H31 . 0.97 ?
C3 H32 . 0.97 ?
C17 C22 . 1.394(14) ?
C17 C18 . 1.418(14) ?
C18 C19 . 1.377(14) ?
C18 H18 . 0.93 ?
C19 C20 . 1.423(14) ?
C19 H19 . 0.93 ?
C20 C21 . 1.399(14) ?
C20 H20 . 0.93 ?
C21 C22 . 1.401(14) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?