Information card for entry 4036875

Structure parameters

• Formula: C29 H26 N2 O3
• Calculated formula: C29 H26 N2 O3
• SMILES: O1N(C(=C(C1(c1ccccc1)c1ccccc1)C(=O)O)CCCC)C(C#N)Cc1ccccc1
• 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: 11.6225 ± 0.0003 Å
• b: 13.6984 ± 0.0003 Å
• c: 15.3427 ± 0.0004 Å
• α: 90°
• β: 102.966 ± 0.007°
• γ: 90°
• Cell volume: 2380.43 ± 0.12 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: 0.0846
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No