Crystal structure of 5-(p-methoxyphenylamino)indane and AM1 calculations on N-arylamines derivatives, precursors of phenothiazine drugs |
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| Authors: | G Boyer M Giorgi F Chatel J P Galy |
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| Institution: | (1) Laboratoire de Valorisation de la Chimie Fine (case 552), Fac. des Sciences et Techniques de Saint Jérôme, Avenue Escadrille Normandie Niemen, 13397 Marseille Cedex 20, France;(2) Laboratoire de Bioinorganique Structurale Fac. des Sciences et Techniques de Saint Jérôme, Avenue Escadrille Normandie Niemen, 13397 Marseille Cedex 20, France |
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| Abstract: | The structural determination by X-ray crystallography of the titled N-arylamine 4a, as well as AM1 calculations on a series of derivatives (4b–c, 5a–c), are reported. The compound 4a is monoclinic P21/c with a = 7.656(3), b = 23.655(5), c = 7.686(9) Å,  = 112.59(6)°, V = 1285.2(2) Å3 and Z = 4. This structure has been used as a template for the building of some others derivatives used for AM1 calculations. The results show that the cyclization position on the aromatic rings, which can lead to two regioisomers, depends on the nature of the benzylic substituants. |
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| Keywords: | Crystal structure diphenyl amines AM1 calculations phenothiazines |
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