Information card for entry 1546740

Structure parameters

• Chemical name: 5-Nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: O=N(=O)c1cc2c(n(nc2)CC=C)cc1
• Title of publication: 5-Nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole
• Authors of publication: Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Lahmidi, Sanae; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171091
• a: 6.9549 ± 0.0005 Å
• b: 11.6778 ± 0.0009 Å
• c: 12.2165 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.2 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes