Information card for entry 7116990

Structure parameters

• Formula: C28 H19 N3
• Calculated formula: C28 H19 N3
• SMILES: c12ccccc1c1c(cc(cc1c1ccccc1)c1ccccc1)n2c1ncccn1
• Title of publication: Manganese catalyzed C-H functionalization of indoles with alkynes to synthesize bis/trisubstituted indolylalkenes and carbazoles: the acid is the key to control selectivity
• Authors of publication: Lijun Shi; Xiang Zhong; Houde She; Ziqiang Lei; Fuwei Li
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7136
• a: 15.3114 ± 0.0018 Å
• b: 12.9392 ± 0.0015 Å
• c: 10.8302 ± 0.0012 Å
• α: 90°
• β: 102.639 ± 0.002°
• γ: 90°
• Cell volume: 2093.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No