Information card for entry 7151868

Structure parameters

• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc2[C@@]21OC(=N[C@]2(C(=O)OC)C)C)C.O=C1N(C(=O)c2ccccc2[C@]21OC(=N[C@@]2(C(=O)OC)C)C)C
• Title of publication: Facile synthesis of spiroisoquinolines based on photocycloaddition of isoquinoline-1,3,4-trione with oxazoles.
• Authors of publication: Huang, Chengmei; Yu, Haitao; Miao, Zhengrui; Zhou, Jie; Wang, Shuai; Fun, Hoong-Kun; Xu, Jianhua; Zhang, Yan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3629 - 3631
• a: 9.2295 ± 0.0005 Å
• b: 11.037 ± 0.0007 Å
• c: 17.1487 ± 0.0008 Å
• α: 90°
• β: 121.994 ± 0.003°
• γ: 90°
• Cell volume: 1481.53 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0419
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No