ABSTRACT
The asymmetric unit of the title compound, C25H18N6·H2O, comproses two mol-ecules (I and II), together with a water mol-ecule. The terminal phenyl groups attached to the methyl groups of the mol-ecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the mol-ecules are connected by N-Hâ¯N, C-Hâ¯N, O-Hâ¯N and N-Hâ¯O hydrogen bonds with each other directly and through water mol-ecules, forming layers parallel to the (001) plane. C-Hâ¯π inter-actions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that Hâ¯H (39.1% for mol-ecule I; 40.0% for mol-ecule II), Câ¯H/Hâ¯C (26.6% for mol-ecule I and 25.8% for mol-ecule II) and Nâ¯H/Hâ¯N (24.3% for mol-ecules I and II) inter-actions are the most important contributors to the crystal packing.
ABSTRACT
The asymmetric unit of the title compound, C11H7N5OS, contains two independent mol-ecules (1 and 2). The thio-phene ring in mol-ecule 2 is rotationally disordered (flip disorder) by ca 180° (around the single C-C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.1. These two orientations of the thio-phene ring in mol-ecule 2 are not equivalent. In the crystal, mol-ecules are linked by inter-molecular N-Hâ¯O and N-Hâ¯N hydrogen bonds into ribbons parallel to (022) along the a axis. Within the (022) planes, these ribbons are connected by van der Waals inter-actions and between the (022) planes by N-Hâ¯O hydrogen bonds. In mol-ecule 1, Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from Nâ¯H/Hâ¯N (27.1%), Hâ¯H (17.6%), Câ¯H/Hâ¯C (13.6%) and Oâ¯H/Hâ¯O (9.3%) inter-actions, while in mol-ecule 2, Hâ¯H (25.4%) inter-actions are the most significant contributors to the crystal packing.
