Crystal structure, Hirshfeld surface and crystal void analysis of (1 <i>Z</i> )-1-[( <i>E</i> )-2-(2 <i>H</i> -1,3-benzodioxol-5-ylmethylidene)hydrazin-1-ylidene]-1,2-dihydrophthalazine

The title com-pound, C<sub>16</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, crystallizes in the tetra-gonal space group <i>I</i>4<sub>1</sub>/<i>a</i> with one mol-ecule in the asymmetric unit. The 2<i>H</i>-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 Å<sup>3</sup> and 11.5%, respectively.

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Journal
Acta Crystallographica Section E Crystallographic Communications
Published
2026-01-22
DOI
https://doi.org/10.1107/s2056989026000538
Primary Topic
Crystal structures of chemical compounds
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article
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article

Crystal structure, Hirshfeld surface and crystal void analysis of (1 Z )-1-[( E )-2-(2 H -1,3-benzodioxol-5-ylmethylidene)hydrazin-1-ylidene]-1,2-dihydrophthalazine

M. Manvizhi, S. Senthilkumar, Sivashanmugam Selvanayagam
Acta Crystallographica Section E Crystallographic Communications
Crystal structures of chemical compounds
article

Crystal structure, Hirshfeld surface and crystal void analysis of (1 Z )-1-[( E )-2-(2 H -1,3-benzodioxol-5-ylmethylidene)hydrazin-1-ylidene]-1,2-dihydrophthalazine

M. Manvizhi, S. Senthilkumar, Sivashanmugam Selvanayagam
article en

Abstract

The title com-pound, C<sub>16</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, crystallizes in the tetra-gonal space group <i>I</i>4<sub>1</sub>/<i>a</i> with one mol-ecule in the asymmetric unit. The 2<i>H</i>-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 Å<sup>3</sup> and 11.5%, respectively.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 82(2)
Annamalai University (IN)
Openalex Percentile: Top 80%
Crystal structures of chemical compounds
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