#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100586.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_4100586
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052098t
_journal_year                    2005
_chemical_formula_sum            'C12 H9 N3 O2 S'
_chemical_formula_weight         259.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2324(4)
_cell_length_b                   11.8173(5)
_cell_length_c                   12.3121(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1169.36(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.473
_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      'P 21/n'
_cod_database_code               4100586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S S 0.45890(5) 0.77421(3) 0.03516(3) 0.04398(16) Uani 1 1 d . . .
O1 O 0.5818(2) 0.87986(12) 0.43263(12) 0.0719(4) Uani 1 1 d . . .
O2 O 0.5631(2) 0.81456(17) 0.59103(11) 0.0835(5) Uani 1 1 d . . .
N1 N 0.8255(2) 0.49172(15) 0.28278(14) 0.0676(5) Uani 1 1 d . . .
N2 N 0.53492(19) 0.74304(11) 0.25958(11) 0.0459(3) Uani 1 1 d . . .
H2 H 0.5738 0.8081 0.2837 0.055 Uiso 1 1 calc R . .
N3 N 0.53831(18) 0.80594(14) 0.48993(12) 0.0505(4) Uani 1 1 d . . .
C1 C 0.5188(2) 0.70542(16) -0.16984(13) 0.0515(4) Uani 1 1 d . . .
H1A H 0.5885 0.6558 -0.2014 0.077 Uiso 1 1 calc R . .
H1B H 0.5445 0.7826 -0.1838 0.077 Uiso 1 1 calc R . .
H1C H 0.4042 0.6904 -0.2031 0.077 Uiso 1 1 calc R . .
C2 C 0.54861(19) 0.68583(14) -0.04672(12) 0.0401(3) Uani 1 1 d . . .
C3 C 0.6467(2) 0.60767(13) 0.01573(12) 0.0399(3) Uani 1 1 d . . .
H3 H 0.7041 0.5519 -0.0139 0.048 Uiso 1 1 calc R . .
C4 C 0.65300(19) 0.61961(12) 0.13195(12) 0.0389(3) Uani 1 1 d . . .
C5 C 0.7493(2) 0.54912(14) 0.21584(14) 0.0477(4) Uani 1 1 d . . .
C6 C 0.5568(2) 0.70727(12) 0.15549(12) 0.0386(3) Uani 1 1 d . . .
C7 C 0.45413(18) 0.67928(13) 0.32564(12) 0.0375(3) Uani 1 1 d . . .
C8 C 0.45472(19) 0.70683(13) 0.43729(13) 0.0397(3) Uani 1 1 d . . .
C9 C 0.3712(2) 0.63975(15) 0.50114(13) 0.0479(4) Uani 1 1 d . . .
H9 H 0.3747 0.6591 0.5748 0.057 Uiso 1 1 calc R . .
C10 C 0.2851(2) 0.54671(15) 0.45695(16) 0.0544(4) Uani 1 1 d . . .
H10 H 0.2287 0.5029 0.4995 0.065 Uiso 1 1 calc R . .
C11 C 0.2825(2) 0.51779(15) 0.34715(16) 0.0537(4) Uani 1 1 d . . .
H11 H 0.2236 0.4542 0.3163 0.064 Uiso 1 1 calc R . .
C12 C 0.3656(2) 0.58183(14) 0.28349(13) 0.0460(4) Uani 1 1 d . . .
H12 H 0.3631 0.5599 0.2106 0.055 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
S C6 1.7184(15) . ?
S C2 1.7248(16) . ?
O1 N3 1.224(2) . ?
O2 N3 1.2213(19) . ?
N1 C5 1.144(2) . ?
N2 C7 1.3806(19) . ?
N2 C6 1.3975(19) . ?
N2 H2 0.8600 . ?
N3 C8 1.440(2) . ?
C1 C2 1.500(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.352(2) . ?
C3 C4 1.428(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.373(2) . ?
C4 C5 1.427(2) . ?
C7 C12 1.401(2) . ?
C7 C8 1.412(2) . ?
C8 C9 1.398(2) . ?
C9 C10 1.356(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 350550
