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Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thia-zepan-4-ones.

ABSTRACT: The crystal of 6-(3-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (1), C₁₉H₁₈N₂O₃S, has monoclinic (P2₁/n) symmetry while that of its isomer 6-(4-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (2), has ortho-rhom-bic (Pca2₁) symmetry: compound 1 has two mol-ecules, A and B, in the asymmetric unit while 2 has one. In all three mol-ecules, the seven-membered thia-zepan ring exhibits a chair conformation with Q2 and Q3 values (Å) of 0.521?(3), 0.735?(3) and 0.485?(3), 0.749?(3) in 1 and 0.517?(5), 0.699?(5) in 2. In each structure, the phenyl rings attached to adjacent atoms of the thia-zepan ring have inter-planar angles ranging between 41 and 47°. Except for the nitro groups, the three mol-ecules have similar conformations when overlayed in pairs. Both crystal structures are consolidated by C-H?O hydrogen bonds.

SUBMITTER: Yennawar HP

PROVIDER: S-EPMC6690465 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thia-zepan-4-ones.

Yennawar Hemant P HP Peterson Samuel D SD Silverberg Lee J LJ

Acta crystallographica. Section E, Crystallographic communications 20190726 Pt 8

The crystal of 6-(3-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (1), C19H18N2O3S, has monoclinic (P21/n) symmetry while that of its isomer 6-(4-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (2), has ortho-rhom-bic (Pca21) symmetry: compound 1 has two mol-ecules, A and B, in the asymmetric unit while 2 has one. In all three mol-ecules, the ...[more]

PMID: 31417805

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Crystal structures of two solvated 2-aryl-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-ones.

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| S-EPMC6829726 | biostudies-literature

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| S-EPMC4719827 | biostudies-other

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| S-EPMC6658983 | biostudies-literature

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