Information card for entry 4515707

Structure parameters

• Formula: C17 H15 N O5
• Calculated formula: C17 H15 N O5
• SMILES: O1[C@]2(C=CC(=O)C[C@H]2C(=CC1)C(=O)c1ccc(N(=O)=O)cc1)C
• Title of publication: Enantioselective Construction of Bicyclic Pyran and Hydrindane Scaffolds via Intramolecular Rauhut‒Currier Reactions Catalyzed by Thiourea-Phosphines
• Authors of publication: Li, Kaizhi; Jin, Zhichao; Chan, Wai-Lun; Lu, Yixin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8810
• a: 21.4471 ± 0.001 Å
• b: 6.4084 ± 0.0003 Å
• c: 12.069 ± 0.0005 Å
• α: 90°
• β: 113.464 ± 0.002°
• γ: 90°
• Cell volume: 1521.62 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No