Information card for entry 4036874

Structure parameters

• Formula: C31 H23 N3 O
• Calculated formula: C31 H23 N3 O
• SMILES: O=N1[C@@](C(=N)C(C=1c1ccccc1)=C(c1ccccc1)c1ccccc1)(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: 9.58019 ± 0.00017 Å
• b: 13.2112 ± 0.0002 Å
• c: 19.0309 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.66 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0306
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0709
• 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