In the fused ring system of the title compound, CHNO, the central di-hydro-pyridine ring adopts a flattened boat conformation, the mean and maximum deviations of the di-hydro-pyridine ring being 0.1429 (2) and 0.2621 (2) Å, respectively. The two cyclo-hexenone rings adopt envelope conformations with the tetra-substituted C atoms as flap atoms. The benzene and phenyl rings form dihedral angles of 85.81 (2) and 88.90 (2)°, respectively, with the mean plane of the di-hydro-pyridine ring. In the crystal, mol-ecules are linked an O-H⋯O hydrogen bond, forming a helical chain along the axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (65.2%), O⋯H/H⋯O (18.8%) and C⋯H/H⋯C (13.9%) contacts. Quantum chemical calculations for the frontier mol-ecular orbitals were undertake to determine the chemical reactivity of the title compound.
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http://dx.doi.org/10.1107/S2056989020004065 | DOI Listing |
Acta Crystallogr E Crystallogr Commun
March 2024
Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan.
In the ten-membered 1,3,4,6-tetra-hydro-2-pyrido[1,2-]pyrimidine ring system of the title compound, CHN, the 1,2-di-hydro-pyridine ring is essentially planar (r.m.s.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
December 2023
Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.
In the title compound, CHFNO, which crystallizes in the ortho-rhom-bic 2 space group with = 4, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation, while the cyclo-hexene ring is in a distorted half-chair conformation. In the crystal, the mol-ecules are linked by N-H⋯O and C-H⋯O inter-actions, forming supra-molecular chains parallel to the axis. These chains pack with C-H⋯π inter-actions between them, forming layers parallel to the (010) plane.
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July 2023
School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, Hubei 430205, People's Republic of China.
The title compound, CHNO, shows a nearly planar conformation. The crystal structure is sustained by hydrogen bonds between the NH and the carbonyl O function of the 4-oxo-1,4-di-hydro-pyridine ring of the mol-ecules, forming infinite chains along the axis direction.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
June 2023
Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.
The 1,4-di-hydro-pyridine ring of the title compound, CHFNO, adopts a distorted boat conformation, while the cyclo-hexene ring is in an almost twist-boat conformation. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds as well as C-H⋯π inter-actions connect mol-ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C-H⋯F inter-actions, which consolidate the crystal structure.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
May 2023
Department of Organic Chemistry, University of Madras, Guindy Campus, Chennai-600 025, Tamilnadu, India.
In both of the title compounds, CHNOS, (), and CHNOS, (), the benzo-thio-phene rings are essentially planar with maximum deviations of 0.026 (1) and -0.016 (1) Å for the carbon and sulfur atoms in compounds () and (), respectively.
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