Information card for entry 7105901

Structure parameters

• Formula: C23 H16 Br N O2
• Calculated formula: C23 H16 Br N O2
• SMILES: Brc1cc2N(C(=O)C(=C\C(=O)c3ccccc3)\c2cc1)Cc1ccccc1
• Title of publication: Phosphine-catalyzed Highly Diastereoselective [3+2] Cyclization of Isatin Derived Electron-deficient Alkenes with -Allenic Esters
• Authors of publication: Xiu-Chun Zhang; Shu-Hua Cao; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1548
• a: 8.265 ± 0.0017 Å
• b: 13.415 ± 0.003 Å
• c: 16.413 ± 0.003 Å
• α: 90°
• β: 92.032 ± 0.004°
• γ: 90°
• Cell volume: 1818.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No