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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.

ABSTRACT: The synthesis and crystal structures of 2-(4-fluoro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one toluene hemisolvate (1), C19H13FN2OS·0.5C7H8, and 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one iso-propanol 0.25-solvate 0.0625-hydrate (2), C19H13N3O3S·0.25C3H7O·0.0625H2O, are reported. Both are racemic mixtures (centrosymmetric crystal structures) of the individual com-pounds and incorporate solvent mol-ecules in their structures. Compound 2 has four thia-zine mol-ecules in the asymmetric unit. All the thia-zine rings in this study show an envelope pucker, with the C atom bearing the substituted phenyl ring displaced from the other atoms. The phenyl and aryl rings in each of the mol-ecules are roughly orthogonal to each other, with dihedral angles of about 75°. The extended structures of 1 and 2 are consolidated by C-H?O and C-H?N(?), as well as T-type (C-H??) inter-actions. Parallel aromatic ring inter-actions (?-? stacking) are observed only in 2.

SUBMITTER: Yennawar HP 

PROVIDER: S-EPMC6829726 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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

Yennawar Hemant P HP   Thompson Eric N EN   Li Jennie J   Silverberg Lee J LJ  

Acta crystallographica. Section E, Crystallographic communications 20191022 Pt 11

The synthesis and crystal structures of 2-(4-fluoro-phen-yl)-3-phenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one toluene hemisolvate (<b>1</b>), C<sub>19</sub>H<sub>13</sub>FN<sub>2</sub>OS·0.5C<sub>7</sub>H<sub>8</sub>, and 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one iso-propanol 0.25-solvate 0.0625-hydrate (<b>2</b>), C<sub>19</sub>H<sub>13</sub>N<sub>3</sub>O<sub>3</sub>S·0.25C<sub>3</sub>H<sub>7</sub>O·0.0625H<sub>2</sub>O,  ...[more]

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