Information card for entry 4514796

Structure parameters

• Formula: C22 H21 N O2
• Calculated formula: C22 H21 N O2
• SMILES: o1c(c2n(c3c(cccc3)c2C(=O)C(C)(C)C)C)cc2c1cccc2
• Title of publication: C2/C4 Regioselective Heteroarylation of Indoles by Tuning C‒H Metalation Modes
• Authors of publication: Chen, Shuyou; Zhang, Min; Su, Rongchuan; Chen, Xingyu; Feng, Boya; Yang, Yudong; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6372
• a: 7.1896 ± 0.0002 Å
• b: 13.9891 ± 0.0006 Å
• c: 17.894 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.71 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No