Information card for entry 1545582

Structure parameters

• Formula: C19 H24 O4 S
• Calculated formula: C19 H24 O4 S
• SMILES: S(=O)(=O)(OCC(C)(C)C)[C@H]([C@@H](O)c1ccccc1)c1ccccc1.S(=O)(=O)(OCC(C)(C)C)[C@@H]([C@H](O)c1ccccc1)c1ccccc1
• Title of publication: Olefination with Sulfonyl Halides and Esters: Scope, Limitations, and Mechanistic Studies of the Hawkins Reaction
• Authors of publication: Górski, Bartosz; Talko, Alicja; Basak, Tymoteusz; Barbasiewicz, Michał
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 12.7908 ± 0.00018 Å
• b: 23.3516 ± 0.0002 Å
• c: 13.99502 ± 0.00019 Å
• α: 90°
• β: 117.098 ± 0.0017°
• γ: 90°
• Cell volume: 3721.26 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No