Information card for entry 4036877

Structure parameters

• Formula: C25 H27 N O5
• Calculated formula: C25 H27 N O5
• SMILES: O=N1C2(OC(OC(=O)C2)(C)C)C(C(=O)C=1CCCC)(c1ccccc1)c1ccccc1
• 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: 22.5932 ± 0.0004 Å
• b: 9.89595 ± 0.00019 Å
• c: 9.79336 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.61 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No