M. C. Malmstrom, A. W. Cordes
Oct 1, 1973
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Influential Citations
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Journal
Journal of Heterocyclic Chemistry
Abstract
Phenothiazine-10-propionitrile, C12H8SNC2H4CN, crystallizes in the centrosymmetric monoclinic space group P21/n, with a = 5.785(1)A, b = 15.427(3)A, c = 14.497(4)A, β = 92.50(1)°, Z = 4, Dmeas = 1.29(1) g cm3 and Dcalc = 1.28 g cm3 at 23°. Three dimensional X-ray data were collected with a manual diffractometer using MoKα (λ 0.71069A) radiation and by multiple film Weissenberg techniques using CuKα (λ 1.5418A) radiation. The structure was determined by Patterson and Fourier methods and refined with 519 observed reflections by full matrix least-squares methods to an R of 0.077. The dihedral angle between the two planes of the o-phenylene rings is 135.4(3)°. In the folded heterocyclic ring the C-S-C angle is 97.8(7)° and the average CS bond is 1.76(1)A. A comparison of this structure to that of phenothiazine-10-propionic acid shows the two chemically similar molecules have the same dihedral angles in spite of completely different solid state packing patterns.