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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...

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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...

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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...

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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...

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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...

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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...

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Crystal structure, Hirshfeld surface analysis, inter-action energy, and DFT studies of cholesteryl hepta-noate.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Jun 04; Vol. 77 (Pt 7), pp. 686-691. Date of Electronic Publication: 2021 Jun 04 (Print Publication: 2021).

Abstract:The title compound, C 34 H 58 O 2 , consists of cholesteryl and hepta-noate units, in which the six-membered rings adopt chair and twisted-boat conformations while the five-membered ring adopts an envelope conformation. In the crystal, the mol-ecules a...

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Synthesis and crystal structures of 3,6-di-hydroxy-picolinic acid and its labile inter-mediate dipotassium 3-hy-droxy-6-(sulfonato-oxy)pyridine-2-carboxyl-ate monohydrate.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 May 14; Vol. 77 (Pt 6), pp. 623-628. Date of Electronic Publication: 2021 May 14 (Print Publication: 2021).

Abstract:A simplified two-step synthesis of 3,6-di-hydroxy-picolinic acid (3-hy-droxy-6-oxo-1,6-di-hydro-pyridine-2-carb-oxy-lic acid), C 6 H 5 NO 4 ( II ), an inter-mediate in the metabolism of picolinic acid, is described. The crystal structure of II , along ...

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Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1 H -benzimidazol-2-one.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Apr 27; Vol. 77 (Pt 5), pp. 559-563. Date of Electronic Publication: 2021 Apr 27 (Print Publication: 2021).

Abstract:The title mol-ecule, C 17 H 26 N 2 O, adopts an L-shaped conformation, with the straight n -decyl chain positioned nearly perpendicular to the di-hydro-benzimidazole moiety. The di-hydro-benzimidazole portion is not quite planar as there is a dihedral ...

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Crystal structure and halogen-hydrogen bonding of a Delépine reaction inter-mediate.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Jan 01; Vol. 77 (Pt 1), pp. 1-4. Date of Electronic Publication: 2021 Jan 01 (Print Publication: 2021).

Abstract:The reaction of 1,5-di-bromo-pentane with urotropine results in crystals of the title mol-ecular salt, 5-bromo-urotropinium bromide [systematic name: 1-(5-bro-mo-pent-yl)-3,5,7-tri-aza-1-azoniatri-cyclo-[3.3.1.1 3,7 ]decane bromide], C 11 H 22 BrN 4 ...

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