Information card for entry 1514352

Structure parameters

• Formula: C9 H8 N4 O
• Calculated formula: C9 H8 N4 O
• SMILES: O=C1Nc2ccccc2C1(N=N#N)C
• Title of publication: Copper-Catalyzed Oxoazidation and Alkoxyazidation of Indoles.
• Authors of publication: Yin, Hang; Wang, Teng; Jiao, Ning
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2302 - 2305
• a: 9.0114 ± 0.0006 Å
• b: 11.6358 ± 0.001 Å
• c: 10.5021 ± 0.0009 Å
• α: 90°
• β: 124.828 ± 0.002°
• γ: 90°
• Cell volume: 903.94 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No