{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Filali Baba Y"],"funding":["Tulane University","Hacettepe University Scientific Research Project Unit"],"pagination":["425-432"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8983989"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["78(Pt 4)"],"pubmed_abstract":["In the title compound, C<sub>12</sub>H<sub>10</sub>ClNO<sub>3</sub>, the di-hydro-quinoline moiety is not planar with a dihedral angle between the two ring planes of 1.61 (6)°. An intra-molecular C-H⋯O hydrogen bond helps to establish the rotational orientation of the carboxyl group. In the crystal, sheets of mol-ecules parallel to (10) are generated by C-H⋯O and C-H⋯Cl hydrogen bonds, and are stacked through slipped π-stacking inter-actions between inversion-related di-hydro-quinoline units. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (34.2%), H⋯O/O⋯H (19.9%), H⋯Cl/Cl⋯H (12.8%), H⋯C/C⋯H (10.3%) and C⋯C (9.7%) inter-actions. Computational chemistry indicates that in the crystal, the C-H⋯Cl hydrog"],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pubmed_title":["Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate."],"pmcid":["PMC8983989"],"funding_grant_id":["013 D04 602 004"],"pubmed_authors":["Hokelek T","Filali Baba Y","Kandri Rodi Y","Essassi EM","Ouazzani Chahdi F","Sebbar NK","Dalbouha S","Hayani S","Mague JT"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.","description":"In the title compound, C<sub>12</sub>H<sub>10</sub>ClNO<sub>3</sub>, the di-hydro-quinoline moiety is not planar with a dihedral angle between the two ring planes of 1.61 (6)°. An intra-molecular C-H⋯O hydrogen bond helps to establish the rotational orientation of the carboxyl group. In the crystal, sheets of mol-ecules parallel to (10) are generated by C-H⋯O and C-H⋯Cl hydrogen bonds, and are stacked through slipped π-stacking inter-actions between inversion-related di-hydro-quinoline units. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (34.2%), H⋯O/O⋯H (19.9%), H⋯Cl/Cl⋯H (12.8%), H⋯C/C⋯H (10.3%) and C⋯C (9.7%) inter-actions. Computational chemistry indicates that in the crystal, the C-H⋯Cl hydrog","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2025-05-18T12:06:30.422Z","creation":"2025-05-18T12:06:30.422Z"},"accession":"S-EPMC8983989","cross_references":{"pubmed":["35492275"],"doi":["10.1107/S2056989022002912"]}}