Information card for entry 7061203

Structure parameters

• Formula: C13 H16 O4 S
• Calculated formula: C13 H16 O4 S
• SMILES: Cc1ccc(cc1)SC1=CO[C@@H]([C@@H]([C@@H]1O)O)CO
• Title of publication: Regioselective direct sulfenylation of glycals using arylsulfonyl chlorides in the presence of triphenylphosphine: access to C2-thioaryl glycosides
• Authors of publication: Kumar, Harikesh; Dubey, Atul; Prajapati, Gurudayal; Kant, Ruchir; Ampapathi, Ravi S.; Mandal, Pintu Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 3426 - 3430
• a: 5.572 ± 0.002 Å
• b: 18.599 ± 0.007 Å
• c: 18.753 ± 0.008 Å
• α: 90°
• β: 92.336 ± 0.008°
• γ: 90°
• Cell volume: 1941.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No