Information card for entry 8101494

Structure parameters

• Formula: C54 H80 O34 S4
• Calculated formula: C54 H80 O34 S4
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COS(=O)(=O)c1ccc(cc1)C.O.OC
• Title of publication: Crystal structure of 6,6'-ditosyl-α-α'-trehalose‒methanol‒water (1/2/2), C52H68O30S4 · 2CH3OH · 2H2O
• Authors of publication: Saviano, Michele; Iacovino, Rosa; Benedetti, Ettore; Cucinotta, Vincenzo; Grasso, Giulia; Sciotto, Domenico
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 2
• Pages of publication: 297 - 299
• a: 17.334 ± 0.006 Å
• b: 7.814 ± 0.006 Å
• c: 24.278 ± 0.006 Å
• α: 90°
• β: 99.82 ± 0.02°
• γ: 90°
• Cell volume: 3240.2 ± 2.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.203
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No