Information card for entry 7223799

Structure parameters

• Formula: C23 H26 O6 S
• Calculated formula: C23 H26 O6 S
• SMILES: Cc1ccc(cc1)S[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](COC(=O)c3ccccc3)O1)OC(C)(C)O2)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: 5.8253 ± 0.0007 Å
• b: 8.3302 ± 0.0005 Å
• c: 42.609 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0582
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No