Information card for entry 1507842

Structure parameters

• Formula: C17 H14 O4 S
• Calculated formula: C17 H14 O4 S
• SMILES: S1(=C(C(=O)OC)C(=O)OC)c2ccccc2c2c1cccc2
• 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: 5.5663 ± 0.0003 Å
• b: 17.8925 ± 0.0009 Å
• c: 16.0834 ± 0.0011 Å
• α: 90°
• β: 90.338 ± 0.006°
• γ: 90°
• Cell volume: 1601.8 ± 0.16 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: 0.0535
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9546
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No