{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Wong QA"],"funding":["Ministry of Higher Education, Malaysia"],"pagination":["53-57"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6323869"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["75(Pt 1)"],"pubmed_abstract":["The mol-ecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the mol-ecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H⋯O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H⋯O hydrogen bond and a C-H⋯F hydrogen bond into sheets parallel to (104). π-π inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860 (11) Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pubmed_title":["Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one."],"pmcid":["PMC6323869"],"funding_grant_id":["MyBrain15","1001/PFIZIK/8011080"],"pubmed_authors":["Arafath MA","Chidan Kumar CS","Wong QA","Kwong HC","Quah CK","Chia TS"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one.","description":"The mol-ecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the mol-ecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H⋯O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H⋯O hydrogen bond and a C-H⋯F hydrogen bond into sheets parallel to (104). π-π inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860 (11) Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions.","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Jan","modification":"2025-04-19T13:56:22.521Z","creation":"2019-03-26T22:47:32Z"},"accession":"S-EPMC6323869","cross_references":{"pubmed":["30713733"],"doi":["10.1107/S2056989018017450"]}}