Information card for entry 4036873

Structure parameters

• Formula: C26 H28 N2 O3
• Calculated formula: C26 H28 N2 O3
• SMILES: O=N1C(N)=C(C(C=1C1CCCCC1)=C(c1ccccc1)c1ccccc1)C(=O)OCC
• 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: 9.51596 ± 0.00017 Å
• b: 10.64683 ± 0.00019 Å
• c: 11.5346 ± 0.0002 Å
• α: 78.85 ± 0.006°
• β: 83.687 ± 0.006°
• γ: 71.797 ± 0.005°
• Cell volume: 1087.65 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No