Information card for entry 2312023

Structure parameters

• Chemical name: 4,6-Dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-\ 2<i>H</i>-pyran-2-yl]sulfanyl}nicotinonitrile
• Formula: C14 H18 N2 O5 S
• Calculated formula: C14 H18 N2 O5 S
• SMILES: S([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c1nc(cc(c1C#N)C)C
• Title of publication: Crystal structure of 4,6-dimethyl-2-{[3,4,5-trihy-droxy-6-(hy-droxy-meth-yl)tetra-hydro-2<i>H</i>-pyran-2-yl]sulfan-yl}nicotino-nitrile.
• Authors of publication: Masoud, Doaa M.; Hammad, Sherif F.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1751 - 1754
• a: 7.66978 ± 0.00018 Å
• b: 8.7286 ± 0.00013 Å
• c: 23.7524 ± 0.0004 Å
• α: 90°
• β: 98.7356 ± 0.0016°
• γ: 90°
• Cell volume: 1571.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes