Information card for entry 1512570

Structure parameters

• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: N1=C(Nc2ccc(cc2)C)C(=Nc2ccc(cc2)C)c2c1cccc2
• Title of publication: I2/TBHP-Catalyzed Chemoselective Amination of Indoles
• Authors of publication: Cai, Zhong-Jian; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5226
• a: 12.48 ± 0.005 Å
• b: 16.462 ± 0.006 Å
• c: 8.795 ± 0.003 Å
• α: 90°
• β: 103.289 ± 0.009°
• γ: 90°
• Cell volume: 1758.5 ± 1.1 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: 0.1771
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No