Information card for entry 7051022

Structure parameters

• Formula: C13 H20 O6
• Calculated formula: C13 H20 O6
• SMILES: O1C(O[C@@H]2C(=O)O[C@@H](C)[C@H]3OC(O[C@H]3[C@H]12)(C)C)(C)C
• Title of publication: Chemoenzymatic synthesis of the epimeric 6C-methyl-D-mannoses from toluene
• Authors of publication: Banwell, Martin G.; Bray, Andrew M.; Edwards, Alison J.; Wong, David J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 3
• a: 8.4308 ± 0.0004 Å
• b: 10.5457 ± 0.0005 Å
• c: 15.6538 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.76 ± 0.12 ų
• Cell temperature: 200 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 significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No