Information card for entry 1503798

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: Cc1ccccc1N1C(=O)C2(C(C)=N1=O)CCCC2
• Title of publication: PIFA-mediated oxidative cyclization of 1-carbamoyl-1-oximylcycloalkanes: synthesis of spiro-fused pyrazolin-5-one N-oxides.
• Authors of publication: Wang, Kewei; Fu, Xiaolan; Liu, Jinying; Liang, Yongjiu; Dong, Dewen
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1015 - 1018
• a: 11.725 ± 0.003 Å
• b: 13.381 ± 0.003 Å
• c: 17.617 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2764 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1725
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No