Information card for entry 7113982

Structure parameters

• Formula: C8 H14 O6
• Calculated formula: C8 H14 O6
• SMILES: O[C@H]1CC(O)(C[C@@H](O)C1O)C(=O)OC.O[C@@H]1CC(O)(C[C@H](O)C1O)C(=O)OC
• Title of publication: Bio-inspired synthesis of rare and unnatural carbohydrates and cyclitols through strain driven epimerization
• Authors of publication: Raja Mohanrao; Aromal Asokan; Kana M. Sureshan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6707
• a: 6.696 ± 0.005 Å
• b: 18.484 ± 0.005 Å
• c: 7.461 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 923.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No