Information card for entry 4031001

Structure parameters

• Formula: C16 H23 N3
• Calculated formula: C16 H23 N3
• SMILES: n1c(NC(C)(C)C)c(=NC(C)(C)C)c2c1cccc2
• Title of publication: Synthesis of 3-Iminoindol-2-amines and Cyclic Enaminones via Palladium-Catalyzed Isocyanide Insertion-Cyclization.
• Authors of publication: Pan, Yuan-Yuan; Wu, Ya-Nan; Chen, Zhen-Zhen; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5764 - 5770
• a: 9.3949 ± 0.0007 Å
• b: 10.2467 ± 0.0009 Å
• c: 16.5514 ± 0.0016 Å
• α: 90°
• β: 103.123 ± 0.002°
• γ: 90°
• Cell volume: 1551.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No