Information card for entry 7223801

Structure parameters

• Formula: C16 H23 O5.5 S
• Calculated formula: C16 H23 O5.5 S
• SMILES: Cc1ccc(cc1)S[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](CO)O1)OC(C)(C)O2)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: 11.1679 ± 0.0007 Å
• b: 7.7832 ± 0.0005 Å
• c: 19.3582 ± 0.0013 Å
• α: 90°
• β: 100.192 ± 0.007°
• γ: 90°
• Cell volume: 1656.1 ± 0.19 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No