Information card for entry 4035584

Structure parameters

• Formula: C19 H19 N3
• Calculated formula: C19 H19 N3
• SMILES: n1(c2c(c(c1NC(C)(C)C)C#N)cccc2)c1ccccc1
• Title of publication: Copper Catalyzed Intramolecular N-Arylation of Ketene Aminals at Room Temperature: Synthesis of 2-Amino-3-cyanoindoles.
• Authors of publication: Thirupathi, Annaram; Janni, Manojkumar; Peruncheralathan, Saravanan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8668 - 8678
• a: 9.4287 ± 0.0004 Å
• b: 9.7444 ± 0.0005 Å
• c: 18.0606 ± 0.0008 Å
• α: 90°
• β: 103.808 ± 0.002°
• γ: 90°
• Cell volume: 1611.4 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0762
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No