Information card for entry 4127463

Structure parameters

• Formula: C16 H22 N2 O
• Calculated formula: C16 H22 N2 O
• SMILES: N1(c2c3c(n(cc3)C(C)(C)C)ccc2)CCOCC1
• Title of publication: Synthesis of C4-Aminated Indoles via a Catellani and Retro-Diels-Alder Strategy.
• Authors of publication: Zhang, Bo-Sheng; Li, Yuke; Zhang, Zhe; An, Yang; Wen, Yu-Hua; Gou, Xue-Ya; Quan, Si-Qi; Wang, Xin-Gang; Liang, Yong-Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9731 - 9738
• a: 9.9395 ± 0.0007 Å
• b: 11.314 ± 0.0006 Å
• c: 13.5788 ± 0.0008 Å
• α: 85.587 ± 0.005°
• β: 88.88 ± 0.005°
• γ: 73.47 ± 0.006°
• Cell volume: 1459.56 ± 0.16 ų
• Cell temperature: 292 ± 0.1 K
• Ambient diffraction temperature: 292 ± 0.1 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: 0.1013
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No