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Synthesis, analysis of mol-ecular and crystal structures, estimation of inter-molecular inter-actions and biological properties of 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 Feb 21; Vol. 79 (Pt 3), pp. 192-200. Date of Electronic Publication: 2023 Feb 21 (Print Publication: 2023).
Abstract: The title compound, C 30 H 33 N 4 O 2 F, can be obtained via a two-step synthetic scheme involving 1-benzyl-6-fluoro-4-oxo-7-(piperidin-1-yl)-1,4-di-hydro-quino-line-3-carbo-nitrile as a starting compound that undergoes substitution with hydroxyl-amine...
Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 Jan 06; Vol. 79 (Pt 2), pp. 65-69. Date of Electronic Publication: 2023 Jan 06 (Print Publication: 2023).
Abstract: In the crystal, mol-ecules of the title compound, C 10 H 8 FIN 2 O 3 S, are connected through C-H⋯N and C-H⋯O hydrogen bonds, I⋯O halogen bonds, π-π stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-a...
Crystal structure determination, Hirshfeld surface, crystal void, inter-molecular inter-action energy analyses, as well as DFT and energy framework calculations of 2-(4-oxo-4,5-di-hydro-1 H -pyra-zolo[3,4- d ]pyrimidin-1-yl)acetic acid.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Aug 31; Vol. 78 (Pt 9), pp. 953-960. Date of Electronic Publication: 2022 Aug 31 (Print Publication: 2022).
Abstract: In the title mol-ecule, C 7 H 6 N 4 O 3 , the bicyclic ring system is planar with the carb-oxy-methyl group inclined by 81.05 (5)° to this plane. In the crystal, corrugated layers parallel to (010) are generated by N-H⋯O, O-H⋯N and C-H⋯O hydrogen-bondi...
Synthesis, X-ray diffraction study, analysis of inter-molecular inter-actions and mol-ecular docking of ethyl 1-(3-tosyl-quinolin-4-yl)piperidine-4-carboxyl-ate.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Aug 09; Vol. 78 (Pt 9), pp. 890-896. Date of Electronic Publication: 2022 Aug 09 (Print Publication: 2022).
Abstract: The title compound, C 24 H 26 N 2 O 4 S, can be obtained via two synthetic routes. According to our investigations, the most suitable way is by the reaction of ethyl 2-bromo-acetate with sodium tosyl-sulfinate in dry DMF. It was crystallized from metha...
Crystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of the herbicide isoxaflutole.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Sep 06; Vol. 78 (Pt 10), pp. 979-983. Date of Electronic Publication: 2022 Sep 06 (Print Publication: 2022).
Abstract: In the isoxaflutole mol-ecule {systematic name: (5-cyclo-propyl-1,2-oxazol-4-yl)[2-(methyl-sulfon-yl)-4-(tri-fluoro-meth-yl)phen-yl]methanone; C 15 H 12 F 3 NO 4 S}, the 1,2-oxazole and methanone fragments form an almost coplanar unit, whereas the meth...
Inter-molecular hydrogen bonding in N -methyl- N '-(pyridin-2-yl)benzene-1,2-di-amine.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Sep 27; Vol. 78 (Pt 10), pp. 1048-1051. Date of Electronic Publication: 2022 Sep 27 (Print Publication: 2022).
Abstract: The structure of N -methyl- N '-(pyridin-2-yl)benzene-1,2-di-amine, C 12 H 13 N 3 , at 123 K has ortho-rhom-bic ( Pna 2 1 ) symmetry. The title compound displays an unexpected proton-splitting pattern when studied by 1 H NMR spectroscopy. The X-ray cry...
First hydrogen-bonded adduct of sterically hindered 2- tert -butyl-4-methyl-phenol (TBMP) with 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1 3,8 ]dodecane (TATD) via coupling of classical hydrogen bonds and C-H⋯π non-covalent inter-actions.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 May 17; Vol. 78 (Pt 6), pp. 599-602. Date of Electronic Publication: 2022 May 17 (Print Publication: 2022).
Abstract: The title compound, C 8 H 16 N 4 ·2C 11 H 16 O, was synthesized from the corres-ponding sterically crowded phenol by treatment with the aminal cage polyamine. Single-crystal X-ray diffraction structural analysis revealed the three-mol-ecule aggregate t...
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.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Mar 22; Vol. 78 (Pt 4), pp. 425-432. Date of Electronic Publication: 2022 Mar 22 (Print Publication: 2022).
Abstract: In the title compound, C 12 H 10 ClNO 3 , 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 g...
Formation of 1-(thia-zol-2-yl)-4,5-di-hydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an inter-mediate and two products.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Sep 10; Vol. 77 (Pt 10), pp. 975-981. Date of Electronic Publication: 2021 Sep 10 (Print Publication: 2021).
Abstract: Two new 1-(thia-zol-2-yl)-4,5-di-hydropyrazoles have been synthesized from simple precursors, and characterized both spectroscopically and structurally. In addition, two inter-mediates in the reaction pathway have been isolated and characterized, one o...
Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxo-pyran-3-yl-idene)-2,3,4,5-tetra-hydro-1 H -1,5-benzodiazepine.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Jul 27; Vol. 77 (Pt 8), pp. 834-838. Date of Electronic Publication: 2021 Jul 27 (Print Publication: 2021).
Abstract: The title compound {systematic name: ( S , E )-3-[4-(furan-2-yl)-2,3,4,5-tetra-hydro-1 H -benzo[ b ][1,4]diazepin-2-yl-idene]-6-methyl-2 H -pyran-2,4(3 H )-dione}, C 19 H 16 N 2 O 4 , is constructed from a benzodiazepine ring system linked to furan and...