Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 75; no. 10; pp. 1403 - 1410
• Main Authors: Ligia R. Gomes, John Nicolson Low, James L. Wardell, Camiola Capelini, Vitoria R.F. Câmara, Edson F. da Silva, Samir A. Carvalho
• Format: Journal Article
• Language: English
• Published: International Union of Crystallography 01.10.2019
• Subjects: crystal structure; Hirshfeld surface analysis; nitrogen-containing 2-oxo-2H-chromene derivative; tuberculosis
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989019012015

The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5).