Information card for entry 1518783

Structure parameters

• Formula: C23 H16 N2
• Calculated formula: C23 H16 N2
• SMILES: [nH]1c2c(cccc2)cc1/C(=C\c1ccc(cc1)C#N)c1ccccc1
• Title of publication: Highly Stereoselective Ruthenium(II)-Catalyzed Direct C2-syn-Alkenylation of Indoles with Alkynes.
• Authors of publication: Zhang, Wei; Wei, Jun; Fu, Shaomin; Lin, Dongen; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1349 - 1352
• a: 14.9264 ± 0.0006 Å
• b: 8.5389 ± 0.0003 Å
• c: 13.3223 ± 0.0006 Å
• α: 90°
• β: 96.518 ± 0.004°
• γ: 90°
• Cell volume: 1687.02 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1126
• 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