Information card for entry 1555312

Structure parameters

• Formula: C23 H22 N2 O3
• Calculated formula: C23 H22 N2 O3
• SMILES: O=C1N2[C@@](c3ccccc13)([C@@](c1c2cccc1)(C#N)CC(=O)OC(C)(C)C)C.O=C1N2[C@](c3ccccc13)([C@](c1c2cccc1)(C#N)CC(=O)OC(C)(C)C)C
• Title of publication: Dearomative Indole Bisfunctionalization via a Diastereoselective Palladium-Catalyzed Arylcyanation.
• Authors of publication: Petrone, David A.; Yen, Andy; Zeidan, Nicolas; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4838 - 4841
• a: 12.4989 ± 0.0005 Å
• b: 10.3089 ± 0.0004 Å
• c: 15.2366 ± 0.0005 Å
• α: 90°
• β: 91.7 ± 0.002°
• γ: 90°
• Cell volume: 1962.37 ± 0.13 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No