Information card for entry 2242507

Structure parameters

• Chemical name: 2-[(β-Arabinopyranosyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
• Formula: C23 H20 N2 O4 S
• Calculated formula: C23 H20 N2 O4 S
• SMILES: S(c1nc(cc(c1C#N)c1ccccc1)c1ccccc1)[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O.S(c1nc(cc(c1C#N)c1ccccc1)c1ccccc1)[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
• Title of publication: Crystal structure of racemic 2-[(β-arabinopyranosyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
• Authors of publication: Hammad, Sherif F.; Masoud, Doaa M.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 853 - 856
• a: 21.8333 ± 0.0002 Å
• b: 21.8333 ± 0.0002 Å
• c: 8.67551 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4135.55 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes