Information card for entry 1517460

Structure parameters

• Formula: C25 H25 N O6 S2
• Calculated formula: C25 H25 N O6 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)CC(=C\C(=O)O)/c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Hypervalent Iodine(III)-Mediated Oxidative Decarboxylation of β,γ-Unsaturated Carboxylic Acids.
• Authors of publication: Kiyokawa, Kensuke; Yahata, Shunsuke; Kojima, Takumi; Minakata, Satoshi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4646
• a: 9.47446 ± 0.00017 Å
• b: 10.43989 ± 0.00019 Å
• c: 12.5041 ± 0.0003 Å
• α: 86.167 ± 0.0009°
• β: 87.943 ± 0.0008°
• γ: 74.807 ± 0.0008°
• Cell volume: 1190.69 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No