#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020408.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_4020408
loop_
_publ_author_name
'Alan R. Katritzky'
'Rachel M. Witek'
'Valerie Rodríguez García'
'Prabhu P. Mohapatra'
'James W. Rogers'
'Janet Cusido'
'Ashraf A. A. Abdel-Fattah'
'Peter J. Steel'
_publ_section_title
;
 Benzotriazole-Assisted Thioacylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7866
_journal_page_last               7881
_journal_paper_doi               10.1021/jo050670t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H16 N6 S2'
_chemical_formula_sum            'C16 H16 N6 S2'
_chemical_formula_weight         356.47
_chemical_name_common            15d
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.580(3)
_cell_angle_beta                 107.887(3)
_cell_angle_gamma                115.446(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8636(15)
_cell_length_b                   10.2583(16)
_cell_length_c                   10.4084(16)
_cell_measurement_temperature    113(2)
_cell_volume                     848.7(2)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    1.395
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4020408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.31437(5) 0.37285(5) 0.81488(5) 0.02588(14) Uani 1 1 d . . .
S2 S 0.41631(6) 0.32088(5) 0.68612(5) 0.02960(14) Uani 1 1 d . . .
N1 N -0.00466(17) 0.22807(16) 0.59772(15) 0.0213(3) Uani 1 1 d . . .
N2 N -0.05520(19) 0.13696(16) 0.46015(15) 0.0256(3) Uani 1 1 d . . .
N3 N -0.14990(18) 0.16883(16) 0.36996(15) 0.0269(3) Uani 1 1 d . . .
N4 N 0.02731(18) 0.18425(16) 0.82030(15) 0.0235(3) Uani 1 1 d . . .
N5 N 0.0793(2) 0.30677(17) 0.93819(16) 0.0290(3) Uani 1 1 d . . .
N6 N -0.0026(2) 0.25662(19) 1.01276(16) 0.0319(4) Uani 1 1 d . . .
C1 C 0.0984(2) 0.20846(19) 0.71758(18) 0.0221(4) Uani 1 1 d . . .
H1A H 0.1020 0.1146 0.6788 0.026 Uiso 1 1 calc R . .
C2 C 0.4817(2) 0.1958(2) 0.7610(2) 0.0273(4) Uani 1 1 d . . .
H2A H 0.3876 0.1166 0.7736 0.033 Uiso 1 1 calc R . .
C3 C 0.5154(3) 0.1145(2) 0.6487(2) 0.0401(5) Uani 1 1 d . . .
H3A H 0.5491 0.0452 0.6832 0.060 Uiso 1 1 calc R . .
H3B H 0.6042 0.1912 0.6323 0.060 Uiso 1 1 calc R . .
H3C H 0.4144 0.0549 0.5583 0.060 Uiso 1 1 calc R . .
C4 C 0.6309(3) 0.2871(2) 0.9063(2) 0.0391(5) Uani 1 1 d . . .
H4A H 0.6616 0.2174 0.9435 0.059 Uiso 1 1 calc R . .
H4B H 0.6030 0.3380 0.9738 0.059 Uiso 1 1 calc R . .
H4C H 0.7242 0.3649 0.8954 0.059 Uiso 1 1 calc R . .
C5 C -0.0707(2) 0.32234(18) 0.59465(18) 0.0199(3) Uani 1 1 d . . .
C6 C -0.1648(2) 0.28151(19) 0.44688(18) 0.0226(4) Uani 1 1 d . . .
C7 C -0.2558(2) 0.3513(2) 0.3990(2) 0.0299(4) Uani 1 1 d . . .
H7A H -0.3204 0.3242 0.2995 0.036 Uiso 1 1 calc R . .
C8 C -0.2474(2) 0.4609(2) 0.5023(2) 0.0311(4) Uani 1 1 d . . .
H8A H -0.3088 0.5094 0.4734 0.037 Uiso 1 1 calc R . .
C9 C -0.1499(2) 0.5032(2) 0.6505(2) 0.0285(4) Uani 1 1 d . . .
H9A H -0.1469 0.5804 0.7180 0.034 Uiso 1 1 calc R . .
C10 C -0.0590(2) 0.43638(19) 0.70028(19) 0.0243(4) Uani 1 1 d . . .
H10A H 0.0073 0.4657 0.7998 0.029 Uiso 1 1 calc R . .
C11 C -0.0930(2) 0.0512(2) 0.82037(18) 0.0232(4) Uani 1 1 d . . .
C12 C -0.1101(2) 0.0994(2) 0.94532(19) 0.0275(4) Uani 1 1 d . . .
C13 C -0.2213(2) -0.0071(3) 0.9853(2) 0.0354(5) Uani 1 1 d . . .
H13A H -0.2340 0.0239 1.0700 0.043 Uiso 1 1 calc R . .
C14 C -0.3112(2) -0.1586(3) 0.8959(2) 0.0380(5) Uani 1 1 d . . .
H14A H -0.3872 -0.2338 0.9199 0.046 Uiso 1 1 calc R . .
C15 C -0.2936(2) -0.2054(2) 0.7692(2) 0.0363(5) Uani 1 1 d . . .
H15A H -0.3587 -0.3111 0.7104 0.044 Uiso 1 1 calc R . .
C16 C -0.1851(2) -0.1026(2) 0.7284(2) 0.0287(4) Uani 1 1 d . . .
H16A H -0.1734 -0.1341 0.6433 0.034 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
S1 C1 1.8512(17) . ?
S1 S2 2.0352(6) . ?
S2 C2 1.8454(19) . ?
N1 N2 1.3741(19) . ?
N1 C5 1.378(2) . ?
N1 C1 1.453(2) . ?
N2 N3 1.299(2) . ?
N3 C6 1.382(2) . ?
N4 C11 1.372(2) . ?
N4 N5 1.376(2) . ?
N4 C1 1.448(2) . ?
N5 N6 1.296(2) . ?
N6 C12 1.383(3) . ?
C1 H1A 1.0000 . ?
C2 C4 1.519(3) . ?
C2 C3 1.525(2) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.403(2) . ?
C5 C6 1.406(2) . ?
C6 C7 1.401(2) . ?
C7 C8 1.375(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.405(3) . ?
C13 C14 1.377(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.414(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9777625
