Information card for entry 1542959

Structure parameters

• Formula: C26 H25 N2 O2.5 S
• Calculated formula: C26 H25 N2 O2.5 S
• SMILES: S(=O)(=O)(N1[C@@H](c2ccccc2)[C@@]2([C@H](C1)C=C)C=Nc1c2cccc1)c1ccc(cc1)C.O
• Title of publication: Highly efficient synthesis and stereoselective migration reactions of chiral five-membered aza-spiroindolenines: scope and mechanistic understanding
• Authors of publication: Wu, Qing-Feng; Zheng, Chao; Zhuo, Chun-Xiang; You, Shu-Li
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4453
• a: 6.763 ± 0.0019 Å
• b: 11.797 ± 0.003 Å
• c: 28.909 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2306.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No