Information card for entry 1555309

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: O=C1N2[C@@](c3c1cccc3)([C@H](c1c2cccc1)C#N)C.O=C1N2[C@](c3c1cccc3)([C@@H](c1c2cccc1)C#N)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: 6.9324 ± 0.0002 Å
• b: 8.0825 ± 0.0003 Å
• c: 12.0884 ± 0.0003 Å
• α: 92.847 ± 0.002°
• β: 95.144 ± 0.002°
• γ: 94.822 ± 0.002°
• Cell volume: 671.09 ± 0.04 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No