Information card for entry 1555919

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=n1n(ccc1c1ccccc1)c1ccccc1
• Title of publication: AgNO₂ as the NO Source for the Synthesis of Substituted Pyrazole N-Oxides from N-Propargylamines.
• Authors of publication: Yuan, Bingxiang; Zhang, Fuming; Li, Zhuomei; Yang, Shenghua; Yan, Rulong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5928 - 5931
• a: 6.1726 ± 0.0013 Å
• b: 6.1726 ± 0.0013 Å
• c: 54.71 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1805.2 ± 1.1 ų
• Cell temperature: 292.84 ± 0.1 K
• Ambient diffraction temperature: 292.84 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No