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Abstract
In the isoquinoline ring system of the title molecule, C22H20N2O5, the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-azaspiro ring is essentially planar [maximum deviation = 0.026 (1) Å] and forms dihedral angles of 22.53 (5) and 64.46 (5)° with the benzene and phenyl rings, respectively. The molecular structure is stabilized by a weak intramolecular C—H⋯O hydrogen bond, which generates an S(7) ring motif. In the crystal, molecules are linked via weak intermolecular C—H⋯O and C—H⋯N hydrogen bonds into layers parallel to (102).
Highlights
In the isoquinoline ring system of the title molecule, C22H20N2O5, the N-heterocyclic ring is in a half-boat conformation
The title compound was derived from photocycloaddition of isoquinoline-1,3,4-trione and oxazole (Huang et al, 2011). Since it may have a potential use in biochemical and pharmaceutical fields, we report in this paper the crystal structure of the title compound with a relative configuration of (1S*, 4′S*, 5R*)
The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry
Summary
USM, Penang, Malaysia, and bSchool of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, People’s Republic of China. R factor = 0.037; wR factor = 0.100; data-to-parameter ratio = 20.3. In the isoquinoline ring system of the title molecule, C22H20N2O5, the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-azaspiro ring is essentially planar [maximum deviation = 0.026 (1) Å] and forms dihedral angles of 22.53 (5) and 64.46 (5) with the benzene and phenyl rings, respectively. The molecular structure is stabilized by a weak intramolecular C—H O hydrogen bond, which generates an. Molecules are linked via weak intermolecular C—H O and C—H N hydrogen bonds into layers parallel to (102)
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