Information card for entry 1507597

Structure parameters

• Common name: (R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylallyl)indolin-2-one
• Formula: C13 H14 Br N O2
• Calculated formula: C13 H14 Br N O2
• SMILES: N1(C(=O)[C@](O)(c2cc(Br)ccc12)CC(=C)C)C
• Title of publication: Scandium(III)-Catalyzed Enantioselective Allylation of Isatins Using Allylsilanes.
• Authors of publication: Hanhan, Nadine V.; Tang, Yng C.; Tran, Ngon T.; Franz, Annaliese K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2218 - 2221
• a: 8.0505 ± 0.0009 Å
• b: 10.4346 ± 0.0011 Å
• c: 15.117 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1269.9 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0242
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No