Information card for entry 7108430

Structure parameters

• Formula: C15 H17 I O3
• Calculated formula: C15 H17 I O3
• SMILES: [I](=C1C(=O)CC(CC1=O)(C)C)c1ccccc1OC
• 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: 7.9997 ± 0.0003 Å
• b: 9.0944 ± 0.0003 Å
• c: 10.6971 ± 0.0007 Å
• α: 73.485 ± 0.005°
• β: 86.48 ± 0.006°
• γ: 69.563 ± 0.005°
• Cell volume: 698.55 ± 0.07 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: 0.0159
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for all reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No