Information card for entry 7106751

Structure parameters

• Formula: C31 H39 N O4
• Calculated formula: C31 H39 N O4
• SMILES: C1=C(C(=O)C([C@H]2CC[C@]3(C(=CC(=O)[C@]45OC(=O)[C@]6(CC[C@]34C)[C@@H]5CC(CC6)(C)C)[C@]12C)C)(C)C)C#N
• Title of publication: DDQ-promoted dehydrogenation from natural rigid polycyclic acids or flexible alkyl acids to generate lactones by a radical ion mechanism
• Authors of publication: Ye Ding; Zhangjian Huang; Jian Yin; Yisheng Lai; Shibo Zhang; Zhiguo Zhang; Lei Fang; Sixun Peng; Yihua Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9495
• a: 8.902 ± 0.0018 Å
• b: 12.345 ± 0.003 Å
• c: 24.222 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2661.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No