Information card for entry 2230073

Structure parameters

• Chemical name: (1<i>S</i>*,4'<i>S</i>*,5<i>R</i>*)-1-Isobutyl-5-methoxy-2',3-dimethyl-4,6- dioxa-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]- 1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Formula: C19 H22 N2 O5
• Calculated formula: C19 H22 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc2[C@@]21O[C@@]1(OC(=N[C@]21CC(C)C)C)OC)C.O=C1N(C(=O)c2ccccc2[C@]21O[C@]1(OC(=N[C@@]21CC(C)C)C)OC)C
• Title of publication: (1<i>S</i>*,4'<i>S</i>*,5<i>R</i>*)-1-Isobutyl-5-methoxy-2',3-dimethyl-4,6-dioxa-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Huang, Chengmei; Yu, Haitao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1273 - o1274
• a: 8.0488 ± 0.0001 Å
• b: 13.6065 ± 0.0002 Å
• c: 16.788 ± 0.0002 Å
• α: 90°
• β: 106.298 ± 0.001°
• γ: 90°
• Cell volume: 1764.67 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes