Information card for entry 2003399

Structure parameters

• Common name: 2,2',3,3'-Tetra-O-benzoyl-6,6'-dideoxy-4,4'-di-O-mesyl- 6,6'-dithiocyanato-α,α-trehalose
• Chemical name: 2,3-di-O-benzoyl-6-deoxy-4-O-mesyl-6-thiocyanato-α-D-glucoopyranosyl 2,3-di-O-benzoyl-6-deoxy-4-O-mesyl-6-thiocyanato-α-D-glucoopyranoside
• Formula: C44 H40 N2 O17 S4
• Calculated formula: C44 H40 N2 O17 S4
• SMILES: S(=O)(=O)(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@@H]([C@@H](OS(=O)(=O)C)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)CSC#N)O[C@@H]1CSC#N)C
• Title of publication: 2,2',3,3'-Tetra-<i>O</i>-benzoyl-6,6'-dideoxy-4,4'-di-<i>O</i>-mesyl-6,6'-dithiocyanato-α,α-trehalose
• Authors of publication: Linden, A.; Lee, C. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 751 - 754
• a: 19.051 ± 0.003 Å
• b: 26.274 ± 0.004 Å
• c: 9.487 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4748.7 ± 1.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0679
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0381
• Goodness-of-fit parameter for significantly intense reflections: 1.376
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No