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Synthesis, crystal structure and Hirshfeld surface analysis of ( E )-benzo[ d ][1,3]dioxole-5-carbaldehyde oxime.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 May 16; Vol. 79 (Pt 6), pp. 545-548. Date of Electronic Publication: 2023 May 16 (Print Publication: 2023).
Abstract: The asymmetric unit of the title mol-ecule, C 8 H 7 NO 3 , consists of two mol-ecules differing slightly in conformation and in their inter-molecular inter-actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in...
Synthesis, structure elucidation, Hirshfeld surface analysis, DFT, and molecular docking of new 6-bromo-imidazo[4,5- b ]pyridine derivatives as potential tyrosyl-tRNA synthetase inhibitors.
Publication Type: Academic Journal
Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Feb 06, pp. 1-16. Date of Electronic Publication: 2023 Feb 06.
Abstract: Novel 6-bromo-imidazo[4,5-b]pyridine derivatives ( 2 - 4 , 5a -1 3a , and 6b , 8b - 13b ) have been synthesized based on a developed systematic approach involving the condensation of 5-Bromo-2,3-diaminopyridine with a suitable aromatic aldehyde in the ...
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...
Crystal structure, Hirshfeld surface analysis and DFT calculations of ( E )-3-[1-(2-hy-droxy-phenyl-anilino)ethyl-idene]-6-methyl-pyran-2,4-dione.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Jul 29; Vol. 78 (Pt 8), pp. 864-870. Date of Electronic Publication: 2022 Jul 29 (Print Publication: 2022).
Abstract: The asymmetric unit of the title compound, C 14 H 13 NO 4 , contains three independent mol-ecules, which differ slightly in conformation. Each contains an intra-molecular N-H⋯O hydrogen bond. In the crystal, O-H⋯O hydrogen bonds form chains of mol-ecul...
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...
Crystal structure and Hirshfeld surface analysis study of ( E )-1-(4-chloro-phen-yl)- N -(4-ferrocenylphen-yl)methanimine.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2021 Aug 10; Vol. 77 (Pt 9), pp. 875-879. Date of Electronic Publication: 2021 Aug 10 (Print Publication: 2021).
Abstract: The substituted cyclo-penta-dienyl ring in the title mol-ecule, [Fe(C 5 H 5 )(C 18 H 13 ClN)], is nearly coplanar with the phenyl-1-(4-chloro-phen-yl)methanimine substituent, with dihedral angles between the planes of the phenyl-ene ring and the Cp and...
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...
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 ...
Crystal structure, Hirshfeld surface analysis and DFT study of 6-bromo-3-(5-bromo-hex-yl)-2-[4-(di-methyl-amino)-phen-yl]-3 H -imidazo[4,5- b ]pyridine.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2020 Jul 10; Vol. 76 (Pt 8), pp. 1234-1238. Date of Electronic Publication: 2020 Jul 10 (Print Publication: 2020).
Abstract: In the title mol-ecule, C 20 H 24 Br 2 N 4 , the imidazo-pyridine moiety is not planar as indicated by the dihedral angle of 2.0 (2)° between the constituent rings; the 4-di-methyl-amino-phenyl ring is inclined to the mean plane of the imidazole ring b...
Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT studies of 4-[(4-allyl-2-meth-oxy-phen-oxy)meth-yl]-1-(4-meth-oxy-phen-yl)-1 H -1,2,3-triazole.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2020 May 29; Vol. 76 (Pt 6), pp. 962-966. Date of Electronic Publication: 2020 May 29 (Print Publication: 2020).
Abstract: In the title mol-ecule, C 20 H 21 N 3 O 3 , the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C-H Mthphn ⋯O Mthphn (Mthphn = meth-oxy-phen-yl) hydrogen bonds lead to the formatio...