Information card for entry 7108429

Structure parameters

• Formula: C21 H32 N2 O2
• Calculated formula: C21 H32 N2 O2
• SMILES: O1C(N(C2C(=O)CC(CC1=2)(C)C)C1CCCCC1)=NC1CCCCC1
• Title of publication: New highly soluble dimedone-derived iodonium ylides: preparation, X-ray structure, and reaction with carbodiimide leading to oxazole derivatives
• Authors of publication: Chenjie Zhu; Akira Yoshimura; Pavlo Solntsev; Lei Ji; Yunyang Wei; Victor N. Nemykin; Viktor V. Zhdankin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10108
• a: 9.3265 ± 0.0001 Å
• b: 5.9739 ± 0.0001 Å
• c: 34.571 ± 0.003 Å
• α: 90°
• β: 91.198 ± 0.006°
• γ: 90°
• Cell volume: 1925.72 ± 0.17 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: 0.0509
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9681
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No