Crystal structure, Hirshfeld analysis and mol-ecular docking with the vascular endothelial growth factor receptor-2 of (3)-5-fluoro-3-(hy-droxy-imino)-indolin-2-one.

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2017
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Abstract
The reaction between 5-fluoro-isatin and hydroxyl-amine hydro-chloride in acidic ethanol yields the title compound, CHFNO, whose mol-ecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the mol-ecules are linked by N-H⋯N, N-H⋯O and O-H⋯O hydrogen-bonding inter-actions into a two-dimensional network along the (100) plane, forming rings with (8) and (5) graph-set motifs. The crystal packing also features weak π-π inter-actions along the [100] direction [centroid-to-centroid distance 3.9860 (5) Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributions for the crystal structure are the O⋯H (28.50%) and H⋯F (16.40%) inter-actions. An evaluation of the title compound with the vascular endothelial growth factor receptor-2 (VEGFR-2) was carried out. The title compound and the selected biological target VEGFR-2 show the N-H⋯O(), ()N-H⋯O(isatine) and ()N-H⋯O(isatine) inter-molecular inter-actions, which suggests a solid theoretical structure-activity relationship.
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martins2017crystalacta Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Martins, Bianca Barreto;Bresolin, Leandro;de Farias, Renan Lira;de Oliveira, Adriano Bof;Gervini, Vanessa Carratu;
Journal acta crystallographica section e: crystallographic communications
Year 2017
DOI
10.1107/S2056989017008301
URL
http://scripts.iucr.org/cgi-bin/paper?S2056989017008301
Keywords Keywords not found

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