Information card for entry 1507840

Structure parameters

• Formula: C12 H13 I O5
• Calculated formula: C12 H13 I O5
• SMILES: [I](=C(C(=O)OC)C(=O)OC)c1c(OC)cccc1
• Title of publication: Design, preparation, X-ray crystal structure, and reactivity of o-alkoxyphenyliodonium bis(methoxycarbonyl)methanide, a highly soluble carbene precursor.
• Authors of publication: Zhu, Chenjie; Yoshimura, Akira; Ji, Lei; Wei, Yunyang; Nemykin, Victor N.; Zhdankin, Viktor V.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3170 - 3173
• a: 8.5395 ± 0.0005 Å
• b: 7.7736 ± 0.0005 Å
• c: 19.64 ± 0.0013 Å
• α: 90°
• β: 90.848 ± 0.006°
• γ: 90°
• Cell volume: 1303.61 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No