Information card for entry 2201312

Structure parameters

• Chemical name: 2-(2',3',4',6'-Tetra-O-acetyl-β-D-glucopyranosylthio)-4-pyridin-4-yl- 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• Formula: C30 H33 N3 O9 S
• Calculated formula: C30 H33 N3 O9 S
• SMILES: S(c1nc2CCCCCc2c(c1C#N)c1ccncc1)[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: 2-(2',3',4',6'-Tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosylthio)-4-pyridin-4-yl-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Authors of publication: Elgemeie, Galal H.; Hussein, Mona M.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1244 - o1246
• a: 8.0237 ± 0.0014 Å
• b: 10.2293 ± 0.0014 Å
• c: 38.636 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3171.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes