Information card for entry 4021708

Structure parameters

• Common name: Paquette 1404
• Formula: C9 H18 O5
• Calculated formula: C9 H18 O5
• SMILES: OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CCC1
• Title of publication: From Common Carbohydrates to Enantiopure Cyclooctane Polyols and Glycomimetics via Deoxygenative Zirconocene Ring Contraction
• Authors of publication: Leo A. Paquette; Yunlong Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4353 - 4363
• a: 5 ± 0.001 Å
• b: 9.13 ± 0.002 Å
• c: 10.483 ± 0.003 Å
• α: 90°
• β: 91.434 ± 0.011°
• γ: 90°
• Cell volume: 478.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No