Information card for entry 1542976

Structure parameters

• Chemical name: 1-Benzyl-5-nitro-1<i>H</i>-indazole
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: O=N(=O)c1cc2cnn(c2cc1)Cc1ccccc1
• Title of publication: 1-Benzyl-5-nitro-1<i>H</i>-indazole
• Authors of publication: Boulhaoua, Mohammed; Abdelahi, Mohammed Mokhtar; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160485
• a: 14.0236 ± 0.0003 Å
• b: 6.9976 ± 0.0001 Å
• c: 25.3551 ± 0.0005 Å
• α: 90°
• β: 105.245 ± 0.001°
• γ: 90°
• Cell volume: 2400.58 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes