Information card for entry 7223800

Structure parameters

• Formula: C13 H18 O5 S
• Calculated formula: C13 H18 O5 S
• SMILES: Cc1ccc(cc1)S[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
• Title of publication: Hydrogen bonding-induced conformational change in a crystalline sugar derivative
• Authors of publication: Pal, Kumar Bhaskar; Sarkar, Vikramjit; Mukhopadhyay, Balaram
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1156
• a: 5.1361 ± 0.0003 Å
• b: 8.6117 ± 0.0005 Å
• c: 15.789 ± 0.0008 Å
• α: 90°
• β: 96.403 ± 0.005°
• γ: 90°
• Cell volume: 694 ± 0.07 ų
• Cell temperature: 291.85 ± 0.1 K
• Ambient diffraction temperature: 291.85 ± 0.1 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: 0.0366
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No