Publication
Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns
| dc.contributor.author | Gomes, Ligia R. | |
| dc.contributor.author | Souza, Marcus V. N. de | |
| dc.contributor.author | Da Costa, Cristiane F. | |
| dc.contributor.author | Wardell, James L. | |
| dc.contributor.author | Low, John Nicolson | |
| dc.date.accessioned | 2019-10-24T18:51:35Z | |
| dc.date.available | 2019-10-24T18:51:35Z | |
| dc.date.issued | 2018 | |
| dc.description.abstract | The crystal structures of four (E)-meth-oxy-benzaldehyde oxime derivatives, namely (2-meth-oxy-benzaldehyde oxime, 1, 2,3-di-meth-oxy-benzaldehyde oxime, 2, 4-di-meth-oxy-benzaldehyde oxime, 3, and 2,5-di-meth-oxy-benzaldehyde oxime, 4, are discussed. The arrangements of the 2-meth-oxy group and the H atom of the oxime unit are s-cis in compounds 1-3, but in both independent mol-ecules of compound 4, the arrangements are s-trans. There is also a difference in the conformation of the two mol-ecules in 4, involving the orientations of the 2- and 5-meth-oxy groups. The primary inter-molecular O-H(oxime)⋯O(hy-droxy) hydrogen bonds generate C(3) chains in 1 and 2. In contrast, in compound 3, the O-H(oxime)⋯O(hy-droxy) hydrogen bonds generate symmetric R22(6) dimers. A more complex dimer is generated in 4 from the O-H(oxime)⋯O(hy-droxy) and C-H(2-meth-oxy)⋯O(hy-droxy) hydrogen bonds. In all cases, further inter-actions, C-H⋯O and C-H⋯π or π-π, generate three-dimensional arrays. Hirshfeld surface and fingerprint analyses are discussed. | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.citation | Gomes, L. R., de Souza, M., Da Costa, C. F., Wardell, J. L., & Low, J. N. (2018). Crystal structures and Hirshfeld surfaces of four meth-oxy-benzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns. Acta crystallographica. Section E, Crystallographic communications, 74(Pt 11), 1553–1560. doi:10.1107/S2056989018014020 | pt_PT |
| dc.identifier.doi | 10.1107/S2056989018014020 | pt_PT |
| dc.identifier.issn | 2056-9890 | |
| dc.identifier.uri | http://hdl.handle.net/10284/8176 | |
| 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?qm2129 | pt_PT |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | Crystal structure | pt_PT |
| dc.subject | Oxime derivative | pt_PT |
| dc.subject | Hydrogen bonding | pt_PT |
| dc.title | Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 1560 | pt_PT |
| oaire.citation.issue | 11 | pt_PT |
| oaire.citation.startPage | 1553 | pt_PT |
| oaire.citation.title | Acta Crystallographica Section E: Crystallographic Communications | pt_PT |
| oaire.citation.volume | 74 | 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 |