Information card for entry 7157433

Structure parameters

• Formula: C19 H26 N2 O2
• Calculated formula: C19 H26 N2 O2
• SMILES: CC(C)(C)C(=O)c1cn(C(C)C)c2c1c(ccn2)CCC(=O)C
• Title of publication: Rh(iii)-Catalyzed regioselective C4 alkylation of indoles with allylic alcohols: direct access to β-indolyl ketones.
• Authors of publication: Pan, Changduo; Huang, Gao; Shan, Yujia; Li, Yiting; Yu, Jin-Tao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3038 - 3042
• a: 6.0543 ± 0.0009 Å
• b: 8.5333 ± 0.0014 Å
• c: 34.582 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1121
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No