Crystal structures of the co-crystalline adduct 5-(4-bromo-phen-yl)-1,3,4-thia-diazol-2-amine-4-nitro-benzoic acid (1/1) and the salt 2-amino-5-(4-bromo-phen-yl)-1,3,4-thia-diazol-3-ium 2-carb-oxy-4,6-di-nitro-phenolate.
Acta Crystallogr Sect E Struct Rep Online
; 70(Pt 11): 294-7, 2014 Nov 01.
Article
em En
| MEDLINE
| ID: mdl-25484726
ABSTRACT
The structures of the 11 co-crystalline adduct C8H6BrN3S·C7H5NO4, (I), and the salt C8H7BrN3S(+)·C7H3N2O7 (-), (II), obtained from the inter-action of 5-(4-bromo-phen-yl)-1,3,4-thia-diazol-2-amine with 4-nitro-benzoic acid and 3,5-di-nitro-salicylic acid, respectively, have been determined. The primary inter-species association in both (I) and (II) is through duplex R (2) 2(8) (N-Hâ¯O/O-Hâ¯O) or (N-Hâ¯O/N-Hâ¯O) hydrogen bonds, respectively, giving heterodimers. In (II), these are close to planar [the dihedral angles between the thia-diazole ring and the two phenyl rings are 2.1â
(3) (intra) and 9.8â
(2)° (inter)], while in (I) these angles are 22.11â
(15) and 26.08â
(18)°, respectively. In the crystal of (I), the heterodimers are extended into a chain along b through an amine N-Hâ¯Nthia-diazole hydrogen bond but in (II), a centrosymmetric cyclic hetero-tetra-mer structure is generated through N-Hâ¯O hydrogen bonds to phenol and nitro O-atom acceptors and features, together with the primary R (2) 2(8) inter-action, conjoined R (4) 6(12), R (2) 1(6) and S(6) ring motifs. Also present in (I) are π-π inter-actions between thia-diazole rings [minimum ring-centroid separation = 3.4624â
(16)â
Å], as well as short Brâ¯Onitro inter-actions in both (I) and (II) [3.296â
(3) and 3.104â
(3)â
Å, respectively].
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Ano de publicação:
2014
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Article