The crystals of the title compound (C12H13NO4) are orthorhombic, P212121 with a=8.541(3), b=10.988(1), and c=11.912(1) Å. Mr=235.24, mp 427 K, Z=4, Dx=1.348 Mg m-3, λ(Mo Kα=0.71069 Å, μ=0.11 mm-1, T=293 K. The structure was solved by direct methods and refined by full-matrixs least squares to a final R=0.028 for 1180 observed reflections. The molecules are connected by N-H⋯O (ring carbonyl) intermolecular H⋯O hydrogen bonds of 2.24(2) Å. The 4-oxo-1,3-dioxane ring is in a slightly distorted sofa conformation with a ΔCs1 asymmetry parameter of 3.6(2)° and the 5-methyl substituent in a pseudoaxial position. The benzoyl oxygen is turned toward the ring, resulting in a close O⋯H(C6) contact of 2.45(2) Å. © 1986 Plenum Publishing Corporation.
STRUCTURE OF 5-BENZOYLAMINO-5-METHYL-4-OXO-1,3-DIOXANE
GILLI, Gastone;BERTOLASI, Valerio
1986
Abstract
The crystals of the title compound (C12H13NO4) are orthorhombic, P212121 with a=8.541(3), b=10.988(1), and c=11.912(1) Å. Mr=235.24, mp 427 K, Z=4, Dx=1.348 Mg m-3, λ(Mo Kα=0.71069 Å, μ=0.11 mm-1, T=293 K. The structure was solved by direct methods and refined by full-matrixs least squares to a final R=0.028 for 1180 observed reflections. The molecules are connected by N-H⋯O (ring carbonyl) intermolecular H⋯O hydrogen bonds of 2.24(2) Å. The 4-oxo-1,3-dioxane ring is in a slightly distorted sofa conformation with a ΔCs1 asymmetry parameter of 3.6(2)° and the 5-methyl substituent in a pseudoaxial position. The benzoyl oxygen is turned toward the ring, resulting in a close O⋯H(C6) contact of 2.45(2) Å. © 1986 Plenum Publishing Corporation.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
