Information card for entry 4036869

Structure parameters

• Formula: C25 H27 N O3
• Calculated formula: C25 H27 N O3
• SMILES: O=N1=C(C(=O)C(C21CC(=O)CCC2)(c1ccccc1)c1ccccc1)CCCC
• Title of publication: Formal [3+2] Cycloaddition of Nitrosoallenes with Carbonyl and Nitrile Compounds to Form Functional Cyclic Nitrones.
• Authors of publication: Tanimoto, Hiroki; Shitaoka, Takashi; Yokoyama, Keiichi; Morimoto, Tsumoru; Nishiyama, Yasuhiro; Kakiuchi, Kiyomi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8722 - 8735
• a: 8.31353 ± 0.00015 Å
• b: 15.2799 ± 0.0003 Å
• c: 16.3755 ± 0.0003 Å
• α: 90°
• β: 102.153 ± 0.007°
• γ: 90°
• Cell volume: 2033.56 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No