Information card for entry 4025715

Structure parameters

• Formula: C26 H24 F N O2
• Calculated formula: C26 H24 F N O2
• SMILES: N1(C(=O)[C@](O)(c2cc(F)ccc12)[C@@H](/C=C/CC)c1ccccc1)Cc1ccccc1
• Title of publication: Stereochemical Surprises in the Lewis Acid-Mediated Allylation of Isatins
• Authors of publication: Devendra J. Vyas; Roland Fröhlich; Martin Oestreich
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6720 - 6723
• a: 9.3817 ± 0.0002 Å
• b: 10.3573 ± 0.0004 Å
• c: 21.6593 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2104.61 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No