Information card for entry 1542709

Structure parameters

• Formula: C22 H17 N3 O2
• Calculated formula: C22 H17 N3 O2
• SMILES: O=N(=O)c1cc2cc(n(c3ncccc3)c2cc1)C/C=C/c1ccccc1
• Title of publication: Ruthenium-Catalyzed, Site-Selective C-H Allylation of Indoles with Allyl Alcohols as Coupling Partners.
• Authors of publication: Kumar, Gangam Srikanth; Kapur, Manmohan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1112
• a: 3.8508 ± 0.0001 Å
• b: 12.3597 ± 0.0004 Å
• c: 18.3893 ± 0.0006 Å
• α: 82.341 ± 0.002°
• β: 88.727 ± 0.002°
• γ: 87.157 ± 0.002°
• Cell volume: 866.25 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No