Abstract
In the title compound, C13H11N3O4, the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613 (1) Å]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.087 (1) Å]. An intramolecular N—H⋯O hydrogen bond involving the hydrazinyl group generates an S(6) ring. The N—N and C—N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form. The crystal structure is stabilized by weak intermolecular C—H⋯O, C—H⋯N and C—H⋯π interactions.
Highlights
C13H11N3O4, the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613 (1) A ]
The N—N and C—N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form
The crystal structure is stabilized by weak intermolecular C—HÁ Á ÁO, C— HÁ Á ÁN and C—HÁ Á Á interactions
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.002 A; R factor = 0.038; wR factor = 0.108; data-to-parameter ratio = 13.8. C13H11N3O4, the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613 (1) A ]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.087 (1) A ]. The N—N and C—N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form. The crystal structure is stabilized by weak intermolecular C—HÁ Á ÁO, C— HÁ Á ÁN and C—HÁ Á Á interactions
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