Information card for entry 7120602

Structure parameters

• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: O=C(CCNc1ccc(cc1)C#N)C
• Title of publication: Palladium-Catalyzed Oxidative Amination of Homoallylic Alcohols: Sequential Installing Carbonyl and Amino Groups along an Alkyl Chain
• Authors of publication: Jiang, Huanfeng; Ouyang, Lu; Huang, Jiuzhong; Li, Jianxiao; Qi, Chaorong; Wu, Wanqing
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.2899 ± 0.0004 Å
• b: 7.1826 ± 0.0005 Å
• c: 11.4722 ± 0.0008 Å
• α: 85.248 ± 0.006°
• β: 82.608 ± 0.006°
• γ: 72.427 ± 0.006°
• Cell volume: 489.46 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No