Information card for entry 7156218

Structure parameters

• Chemical name: 3-(2-Hydroxy-2-phenylethyl)-4-methyl-2,5-dihydrothiophene-1,1-dioxide
• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• Title of publication: Efficient synthesis of 3-sulfolenes from allylic alcohols and 1,3-dienes enabled by sodium metabisulfite as a sulfur dioxide equivalent.
• Authors of publication: Dang, Hang T.; Nguyen, Vu T.; Nguyen, Viet D.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3605 - 3609
• a: 13.4091 ± 0.0003 Å
• b: 7.5272 ± 0.0001 Å
• c: 13.3823 ± 0.0003 Å
• α: 90°
• β: 114.262 ± 0.003°
• γ: 90°
• Cell volume: 1231.41 ± 0.05 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No