Information card for entry 7151869

Structure parameters

• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: O=C1N(C(=O)[C@@]2(OC(=N[C@@]2(C(=O)OC)C)C)c2ccccc12)C.O.O=C1N(C(=O)[C@]2(OC(=N[C@]2(C(=O)OC)C)C)c2ccccc12)C.O
• 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: 30.1583 ± 0.0005 Å
• b: 13.3236 ± 0.0002 Å
• c: 16.1956 ± 0.0003 Å
• α: 90°
• β: 107.909 ± 0.001°
• γ: 90°
• Cell volume: 6192.35 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No