Information card for entry 7108431

Structure parameters

• Formula: C17 H21 I O3
• Calculated formula: C17 H21 I O3
• SMILES: [I](c1c(OCCC)cccc1)=C1C(=O)CC(C)(CC1=O)C
• 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: 28.076 ± 0.002 Å
• b: 16.5298 ± 0.0013 Å
• c: 7.16 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3322.9 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No