Information card for entry 4033647

Structure parameters

• Formula: C12 H14 O5 S2
• Calculated formula: C12 H14 O5 S2
• SMILES: S(=O)(=O)(SC[C@H](O)C(=O)OCC=C)c1ccccc1
• Title of publication: Diazotization of S-Sulfonyl-cysteines
• Authors of publication: Mear, Sarah Jane; Jamison, Timothy F.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 5.4276 ± 0.0002 Å
• b: 15.5769 ± 0.0008 Å
• c: 15.8835 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.87 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No