Information card for entry 1546712

Structure parameters

• Chemical name: 1-(3-Bromo-6-nitro-1<i>H</i>-indazol-1-yl)ethan-1-one
• Formula: C9 H6 Br N3 O3
• Calculated formula: C9 H6 Br N3 O3
• SMILES: Brc1nn(c2c1ccc(N(=O)=O)c2)C(=O)C
• Title of publication: 1-(3-Bromo-6-nitro-1<i>H</i>-indazol-1-yl)ethan-1-one
• Authors of publication: Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Minnih, Mohamed Said; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170660
• a: 13.9863 ± 0.0005 Å
• b: 7.8783 ± 0.0003 Å
• c: 18.5549 ± 0.0007 Å
• α: 90°
• β: 100.786 ± 0.001°
• γ: 90°
• Cell volume: 2008.41 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes