Information card for entry 4033108

Structure parameters

• Formula: C16 H11 N3 O2
• Calculated formula: C16 H11 N3 O2
• SMILES: O(c1c(n2c3ncccc3cc2)ccc(c1)C#N)C(=O)C
• Title of publication: Rhodium-Catalyzed sp2 C-H Acetoxylation of N-Aryl Azaindoles/N-Heteroaryl Indolines.
• Authors of publication: Mishra, Aniket; Vats, Tripta Kumari; Nair, Mahesh P.; Das, Arindam; Deb, Indubhusan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12406 - 12415
• a: 13.167 ± 0.003 Å
• b: 3.8642 ± 0.0006 Å
• c: 25.147 ± 0.004 Å
• α: 90°
• β: 99.037 ± 0.008°
• γ: 90°
• Cell volume: 1263.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1106
• 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