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(1S*,4'S*,5R*)-1-Isopropyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

ABSTRACT: In the isoquinoline ring system of the title mol-ecule, C(18)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar, with a maximum deviation of 0.029?(1)?Å, and makes a dihedral angle of 30.63?(5)° with the benzene ring. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O hydrogen bond, which generates a S(6) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H?O hydrogen bonds into a three-dimensional supra-molecular network. Additional stabilization is provided by ?-? stacking inter-actions between symmetry-related benzene rings with a centroid-centroid distance of 3.6507?(5)?Å.

SUBMITTER: Fun HK 

PROVIDER: S-EPMC3089152 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

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(1S*,4'S*,5R*)-1-Isopropyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

Fun Hoong-Kun HK   Quah Ching Kheng CK   Huang Chengmei C   Yu Haitao H  

Acta crystallographica. Section E, Structure reports online 20110429 Pt 5

In the isoquinoline ring system of the title mol-ecule, C(18)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar, with a maximum deviation of 0.029 (1) Å, and makes a dihedral angle of 30.63 (5)° with the benzene ring. The mol-ecular structure is stabilized by a weak intra-molecular C-H⋯O hydrogen bond, which generates a S(6) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H⋯O hydrogen bonds into a t  ...[more]

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