Information card for entry 4118553

Structure parameters

• Formula: C14 H12 N O4
• Calculated formula: C11 H12 N2 O
• Title of publication: Catalytic Intermolecular C-Alkylation of 1,2-Diketones with Simple Olefins: A Recyclable Directing Group Strategy
• Authors of publication: Zhiqian Wang; Brandon J. Reinus; Guangbin Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13954 - 13957
• a: 7.133 ± 0.005 Å
• b: 15.809 ± 0.005 Å
• c: 9.126 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.666 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1007.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No