Information card for entry 1546630

Structure parameters

• Chemical name: 1-(6-Nitro-1<i>H</i>-indazol-1-yl)ethanone
• Formula: C9 H7 N3 O3
• Calculated formula: C9 H7 N3 O3
• SMILES: O=C(n1ncc2c1cc(N(=O)=O)cc2)C
• Title of publication: 1-(6-Nitro-1<i>H</i>-indazol-1-yl)ethanone
• Authors of publication: Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; El Karkour, Meryeme; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170831
• a: 3.8919 ± 0.0001 Å
• b: 20.4831 ± 0.0006 Å
• c: 11.258 ± 0.0004 Å
• α: 90°
• β: 92.757 ± 0.001°
• γ: 90°
• Cell volume: 896.43 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes