(3E)-5-Chloro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one
| Autor: | Viviane C. D. Bittencourt, Roberta M. F. C. Almeida, Adailton J. Bortoluzzi, Vanessa C. Gervini, Adriano Bof de Oliveira |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | IUCrData, Vol 1, Iss 2, p x160258 (2016) |
| Druh dokumentu: | article |
| ISSN: | 2414-3146 24143146 |
| DOI: | 10.1107/S2414314616002583 |
| Popis: | The reaction between 5-cholroisatin and phenylhydrazine yields the title compound, C14H10ClN3O. The molecular structure deviates slightly from the ideal planarity, with an r.m.s. deviation of 0.1372 (12) Å for the non-H atoms. An N—H...O intramolecular interaction is observed, which supports an E conformation with respect to the C=N bond. In the crystal, molecules are linked by a pair of N—H...O interactions into an inversion dimer. The dimers are linked by weak C—H...Cl interactions, formng a tape structure along [101]. The tapes are also linked through a weak π–π interaction [centroid–centroid distance = 3.5773 (8) Å] into a layer parallel to (-111). An in silico evaluation of the title compound with a topoisomerase enzyme was performed and the global free energy of −26.59 kJ mol−1 was found. |
| Databáze: | Directory of Open Access Journals |
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