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Updated: Feb 10, 2026
Production, Crystallization and Structure Determination of C. difficile PPEP-1 via Microseeding and Zinc-SAD
Published on: December 30, 2016
Crystal structure, Hirshfeld surface and crystal void analysis of
Meiyazhagan Manvizhi1, Srinivasan Senthilkumar1, Sivashanmugam Selvanayagam2
1Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.
Abstract:
The title com-pound, C16H12N4O2, crystallizes in the tetra-gonal space group I41/a with one mol-ecule in the asymmetric unit. The 2H-1,3-benzodioxole ring is almost planar [maximum deviation of -0.039 (3) Å] and makes a dihedral angle of 11.25 (5)° with the 1,2-di-hydro-phthalazine moiety. An intra-molecular N-H⋯N hy-dro-gen bond stabilizes the mol-ecular conformation. Inter-molecular N-H⋯N hy-dro-gen bonds, as well as C-H⋯N hy-dro-gen bonds, lead to the formation of supra-molecular chains extending parallel to [001]. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (37.4%). The volume of the crystal voids and the percentage of free space were calculated to be 614.55 Å3 and 11.5%, respectively.
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