Information card for entry 2242749

Structure parameters

• Chemical name: 3-(4-Methylphenyl)-6-nitro-1<i>H</i>-indazole
• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: O=N(=O)c1cc2[nH]nc(c2cc1)c1ccc(OC)cc1
• Title of publication: Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methylphenyl)-6-nitro-1<i>H</i>-indazole
• Authors of publication: Ben-Yahia, Ali; El Bakri, Youness; Lai, Chin-Hung; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1857 - 1861
• a: 14.1447 ± 0.0014 Å
• b: 11.838 ± 0.0012 Å
• c: 7.4252 ± 0.0008 Å
• α: 90°
• β: 96.681 ± 0.007°
• γ: 90°
• Cell volume: 1234.9 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1992
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes