Information card for entry 7152361

Structure parameters

• Formula: C18 H19 N5 O4
• Calculated formula: C18 H19 N5 O4
• SMILES: O=N(=O)c1c(N/N=C/2CCC[C@@H]3CCCC(=C)[C@]23C#N)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C/2CCC[C@H]3CCCC(=C)[C@@]23C#N)ccc(N(=O)=O)c1
• 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: 13.1764 ± 0.0014 Å
• b: 7.0909 ± 0.0007 Å
• c: 19.046 ± 0.002 Å
• α: 90°
• β: 92.154 ± 0.003°
• γ: 90°
• Cell volume: 1778.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.131
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No