{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["67(Pt 5)"],"submitter":["Fun HK"],"pubmed_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 π-π stacking inter-actions between symmetry-related benzene rings with a centroid-centroid distance of 3.6507 (5) Å."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o1271-2"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3089152"],"repository":["biostudies-literature"],"pubmed_title":["(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."],"pmcid":["PMC3089152"],"pubmed_authors":["Fun HK","Huang C","Quah CK","Yu H"],"additional_accession":[]},"is_claimable":false,"name":"(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.","description":"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 π-π stacking inter-actions between symmetry-related benzene rings with a centroid-centroid distance of 3.6507 (5) Å.","dates":{"release":"2011-01-01T00:00:00Z","publication":"2011 May","modification":"2025-04-05T11:55:09.112Z","creation":"2019-03-27T00:01:04Z"},"accession":"S-EPMC3089152","cross_references":{"pubmed":["21754556"],"doi":["10.1107/S1600536811015315"]}}