Information card for entry 2200601

Structure parameters

• Formula: C27 H26 O9
• Calculated formula: C27 H26 O9
• SMILES: C([C@H]([C@H]([C@@H]([C@@H](COC(=O)c1ccccc1)O)O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Title of publication: <small>D</small>-Mannitol-1,2,6-tribenzoate
• Authors of publication: Carr, Jenny M.; Draffin, Scott P.; Duggan, Peter J.; Fallon, Gary D.; Humphrey, David G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1118 - o1119
• a: 5.572 ± 0.001 Å
• b: 15.53 ± 0.001 Å
• c: 27.221 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2355.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes