Information card for entry 1546706

Structure parameters

• Chemical name: 2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone
• Formula: C15 H10 Br N3 O3
• Calculated formula: C15 H10 Br N3 O3
• SMILES: c1(c2cc(ccc2n(CC(=O)c2ccccc2)n1)N(=O)=O)Br
• Title of publication: 2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone
• Authors of publication: Boulhaoua, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170559
• a: 13.269 ± 0.0006 Å
• b: 15.6721 ± 0.0007 Å
• c: 7.2136 ± 0.0003 Å
• α: 90°
• β: 99.029 ± 0.002°
• γ: 90°
• Cell volume: 1481.5 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes