Information card for entry 4118554

Structure parameters

• Formula: C13 H16 N2 O
• Calculated formula: C13 H16 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: 6.6812 ± 0.0008 Å
• b: 9.6029 ± 0.0014 Å
• c: 18.372 ± 0.002 Å
• α: 90°
• β: 96.333 ± 0.003°
• γ: 90°
• Cell volume: 1171.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No