Publication
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
| dc.contributor.author | Gomes, Ligia R. | |
| dc.contributor.author | Low, John Nicolson | |
| dc.contributor.author | Wardell, James L. | |
| dc.contributor.author | Capelini, Camiola | |
| dc.contributor.author | Câmara, Vitoria R.F. | |
| dc.contributor.author | Silva, Edson F. da | |
| dc.contributor.author | Carvalho, Samir A. | |
| dc.date.accessioned | 2019-10-25T11:22:07Z | |
| dc.date.available | 2019-10-25T11:22:07Z | |
| dc.date.issued | 2019 | |
| dc.description.abstract | The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N'-(3,4,5-tri-meth-oxy-benzyl-idene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N'-benzyl-idene-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 intra-molecular inter-actions 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 mol-ecules of coumarin are linked by C-H⋯O and C-H⋯π inter-actions, and form tubes into which the DMSO mol-ecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and inter-molecular inter-action energy calculations of compound (4: R = C6H5). | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.citation | Gomes, L. R., Low, J. N., Wardell, J. L., Capelini, C., Camara, V. R. F., Silva, E. F. da & Carvalho, S. A. (2019). Acta Cryst. E75, 1403-1410. | pt_PT |
| dc.identifier.doi | 10.1107/S2056989019012015 | pt_PT |
| dc.identifier.issn | 2056-9890 | |
| dc.identifier.uri | http://hdl.handle.net/10284/8180 | |
| dc.language.iso | eng | pt_PT |
| dc.peerreviewed | yes | pt_PT |
| dc.publisher | International Union of Crystallography | pt_PT |
| dc.relation.publisherversion | http://scripts.iucr.org/cgi-bin/paper?lh5917 | pt_PT |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | Crystal structure | pt_PT |
| dc.subject | Tuberculosis | pt_PT |
| dc.subject | Hirshfeld surface analysis | pt_PT |
| dc.subject | Nitrogen-containing 2-oxo-2H-chromene derivative | pt_PT |
| dc.title | 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 | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 1410 | pt_PT |
| oaire.citation.issue | 10 | pt_PT |
| oaire.citation.startPage | 1403 | pt_PT |
| oaire.citation.title | Acta Crystallographica Section E: Crystallographic Communications | pt_PT |
| oaire.citation.volume | 75 | pt_PT |
| person.familyName | Maria da Silva Rebelo Gomes | |
| person.givenName | Lígia | |
| person.identifier.ciencia-id | A41A-22BE-18F0 | |
| person.identifier.orcid | 0000-0002-3496-6052 | |
| rcaap.rights | openAccess | pt_PT |
| rcaap.type | article | pt_PT |
| relation.isAuthorOfPublication | 66614656-b892-46ad-93f3-7586580fd733 | |
| relation.isAuthorOfPublication.latestForDiscovery | 66614656-b892-46ad-93f3-7586580fd733 |