Information card for entry 7112622

Structure parameters

• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: c12cc(ccc1c(c1ccc(cc1)C)n[nH]2)N(=O)=O
• Title of publication: Synthesis of 1H-indazoles from N-tosylhydrazones and nitroaromatic compounds
• Authors of publication: Zhenxing Liu; Long Wang; Haocheng Tan; Shiyi Zhou; Tianren Fu; Ying Xia; Yan Zhang; Jianbo Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5061
• a: 12.2236 ± 0.0012 Å
• b: 9.7043 ± 0.0005 Å
• c: 19.584 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323.1 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No