Information card for entry 4021992

Structure parameters

• Chemical name: 2-N-phenyl-indazol-3-one
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: C1(=O)c2ccccc2NN1c1ccccc1
• Title of publication: On the Illusive Nature of o-Formylazobenzenes: Exploiting the Nucleophilicity of the Azo Group for Cyclization to Indazole Derivatives
• Authors of publication: Maike V. Peters; Ragnar S. Stoll; Richard Goddard; Gernot Buth; Stefan Hecht
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7840 - 7845
• a: 23.155 ± 0.002 Å
• b: 11.9939 ± 0.0013 Å
• c: 7.0969 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No