Information card for entry 1503806

Structure parameters

• Formula: C21 H21 N O2
• Calculated formula: C21 H21 N O2
• SMILES: [nH]1c2ccc(OC)cc2c2c1[C@@H](c1ccccc1)CC(=O)C[C@H]2C
• Title of publication: Stereoselective double Friedel-Crafts alkylation of indoles with divinyl ketones.
• Authors of publication: Silvanus, Andrew C.; Heffernan, Stephen J.; Liptrot, David J.; Kociok-Köhn, Gabriele; Andrews, Benjamin I.; Carbery, David R.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1175 - 1178
• a: 9.6622 ± 0.0003 Å
• b: 10.4643 ± 0.0003 Å
• c: 15.9542 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.1 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No