Information card for entry 4026703

Structure parameters

• Formula: C21 H23 I O6 S
• Calculated formula: C21 H23 I O6 S
• SMILES: IC(=C(\OC(=O)C)c1ccc(OC)cc1)\CCCOS(=O)(=O)c1ccc(cc1)C
• Title of publication: Regio- and Stereoselective Multisubstituted Enol Ester Synthesis
• Authors of publication: Noriko Okamoto; Yoshihisa Miwa; Hideki Minami; Kei Takeda; Reiko Yanada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9133 - 9138
• a: 5.649 ± 0.004 Å
• b: 11.099 ± 0.006 Å
• c: 18.312 ± 0.014 Å
• α: 88.81 ± 0.03°
• β: 84.98 ± 0.03°
• γ: 85.27 ± 0.02°
• Cell volume: 1139.7 ± 1.3 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 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: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No