Crystal structure and Hirshfeld surface analysis of N -{2-[(E )-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1-H -pyrazol-3-yl)acetamide hemihydrate

Acta Crystallographica. Section E, Crystallographic Communications
Karim ChkirateEl Mokhtar Essassi

Abstract

The asymmetric unit of the title compound, C20H20N4O·0.5H2O, contains two independent organic mol-ecules (1 and 2) and a water mol-ecule of crystallization. The two mol-ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol-ecules 1 and 2, respectively. In each mol-ecule there is intra-molecular C-H⋯O hydrogen bond forming an S(6) ring motif. In mol-ecule 1 there is an intra-molecular N-H⋯π(pyrazole) inter-action and an intra-molecular C-H⋯π(pyrazole) inter-action present. Mol-ecule 1 is linked to mol-ecule 2 by a C-H⋯π(benzene ring) inter-action. An intra-molecular N-H⋯N hydrogen bond and an intra-molecular C-H⋯N hydrogen bond are also present in mol-ecule 2. In the crystal, the three components are linked by Owater-H⋯N, N-H⋯Owater and N-H⋯N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C-H⋯π inter-actions, forming a three-dimensional structure.

References

Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Anthony L Spek
May 8, 2009·European Journal of Medicinal Chemistry·Osama I el-SabbaghAdel A Rashad
Apr 20, 2010·Bioorganic & Medicinal Chemistry Letters·Laura J ChambersStefan Senger
Jun 29, 2010·Bioorganic & Medicinal Chemistry Letters·Paul J BeswickDaryl S Walter
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Jun 20, 2015·Journal of Applied Crystallography·Lennard KrauseDietmar Stalke
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Jan 13, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Khalid KarrouchiM'hammed Ansar

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Citations

Sep 17, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Said DaouiNecmi Dege
Aug 9, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Younos BouzianEl Mokhtar Essassi
May 4, 2021·Acta Crystallographica. Section E, Crystallographic Communications·Ahlam IdrissiLuc Van Meervelt
Jun 25, 2021·Acta Crystallographica. Section E, Crystallographic Communications·Gamal Al AtiEl Mokhtar Essassi

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Methods Mentioned

BETA
column chromatography

Software Mentioned

CrystalExplorer17

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