Information card for entry 7152360

Structure parameters

• Formula: C13 H17 N O
• Calculated formula: C13 H18 N O
• SMILES: C1(=O)CC[C@H]([C@@H]2CCCC([C@]12C#N)=C)C.C1(=O)CC[C@@H]([C@H]2CCCC([C@@]12C#N)=C)C
• Title of publication: Palladium(ii) acetate mediated oxidative cyclization of ω-unsaturated α-cyano ketones for facile construction of methylenecyclohexane ring system.
• Authors of publication: Hsieh, Min-Tsang; Shia, Kak-Shan; Liu, Hsing-Jang; Kuo, Sheng-Chu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4609 - 4617
• a: 9.7923 ± 0.0014 Å
• b: 8.0377 ± 0.0011 Å
• c: 14.52 ± 0.002 Å
• α: 90°
• β: 93.817 ± 0.002°
• γ: 90°
• Cell volume: 1140.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No