#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020775.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_4020775
loop_
_publ_author_name
'Teresa Olszewska'
'Maria Gdaniec'
'Tadeusz Połoński'
_publ_section_title
;
 Planar Chiral Dianthranilide and Dithiodianthranilide Molecules:
 Optical Resolution, Chiroptical Spectra,
 and Molecular Self-Assembly
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1248
_journal_page_last               1255
_journal_paper_doi               10.1021/jo035024d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H10 N2 S2'
_chemical_formula_sum            'C14 H10 N2 S2'
_chemical_formula_weight         270.36
_chemical_name_common            dithiodiantranilide
_chemical_temperature_decomposition 335
_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                83.99(2)
_cell_angle_beta                 89.72(2)
_cell_angle_gamma                68.74(2)
_cell_formula_units_Z            2
_cell_length_a                   7.669(2)
_cell_length_b                   9.014(2)
_cell_length_c                   9.620(2)
_cell_measurement_temperature    293(2)
_cell_volume                     616.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.458
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'335(decomp.)'. The value '335(decomp.)' was changed to '335'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020775
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 0.26399(9) 0.97059(7) 1.42062(7) 0.0474(3) Uani 1 1 d . . .
S2 S 0.25779(7) 0.68248(6) 0.88630(5) 0.0351(2) Uani 1 1 d . . .
N1 N 0.3091(2) 0.6095(2) 1.15854(17) 0.0316(4) Uani 1 1 d . . .
H1 H 0.4266 0.5504 1.1374 0.038 Uiso 1 1 d R . .
N2 N 0.0380(3) 0.9334(2) 1.23612(19) 0.0355(4) Uani 1 1 d . . .
H2 H 0.0039 1.0399 1.2144 0.043 Uiso 1 1 d R . .
C1 C 0.2671(3) 0.5750(2) 1.3010(2) 0.0304(5) Uani 1 1 d . . .
C2 C 0.2006(3) 0.6945(2) 1.3898(2) 0.0316(5) Uani 1 1 d . . .
C3 C 0.1757(3) 0.6499(3) 1.5296(2) 0.0401(5) Uani 1 1 d . . .
H3 H 0.1278 0.7327 1.5901 0.048 Uiso 1 1 d R . .
C4 C 0.2160(3) 0.4921(3) 1.5790(2) 0.0446(6) Uani 1 1 d . . .
H4 H 0.1961 0.4591 1.6740 0.053 Uiso 1 1 d R . .
C5 C 0.2859(3) 0.3738(3) 1.4910(2) 0.0442(6) Uani 1 1 d . . .
H5 H 0.3149 0.2644 1.5291 0.053 Uiso 1 1 d R . .
C6 C 0.3116(3) 0.4155(3) 1.3514(2) 0.0379(5) Uani 1 1 d . . .
H6 H 0.3536 0.3349 1.2882 0.045 Uiso 1 1 d R . .
C7 C 0.1622(3) 0.8666(2) 1.3434(2) 0.0332(5) Uani 1 1 d . . .
C8 C -0.0812(3) 0.8645(2) 1.1763(2) 0.0302(5) Uani 1 1 d . . .
C9 C -0.0135(3) 0.7524(2) 1.0812(2) 0.0292(5) Uani 1 1 d . . .
C10 C -0.1400(3) 0.7058(3) 1.0101(2) 0.0358(5) Uani 1 1 d . . .
H10 H -0.0910 0.6323 0.9417 0.043 Uiso 1 1 d R . .
C11 C -0.3279(3) 0.7643(3) 1.0388(3) 0.0410(6) Uani 1 1 d . . .
H11 H -0.4100 0.7297 0.9869 0.049 Uiso 1 1 d R . .
C12 C -0.3927(3) 0.8712(3) 1.1365(3) 0.0431(6) Uani 1 1 d . . .
H12 H -0.5219 0.9153 1.1599 0.052 Uiso 1 1 d R . .
C13 C -0.2707(3) 0.9237(3) 1.2043(2) 0.0375(5) Uani 1 1 d . . .
H13 H -0.3162 1.0028 1.2685 0.045 Uiso 1 1 d R . .
C14 C 0.1881(3) 0.6806(2) 1.0510(2) 0.0280(4) Uani 1 1 d . . .
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 C7 1.650(2) . ?
S2 C14 1.670(2) . ?
N1 C14 1.335(3) . ?
N1 C1 1.435(3) . ?
N1 H1 0.9000 . ?
N2 C7 1.341(3) . ?
N2 C8 1.430(3) . ?
N2 H2 0.9000 . ?
C1 C6 1.385(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.489(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9600 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9600 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9600 . ?
C6 H6 0.9600 . ?
C8 C9 1.391(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.396(3) . ?
C9 C14 1.484(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9601 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9600 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9600 . ?
C13 H13 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155408
2 PubChem 12103449
