Information card for entry 4026009

Structure parameters

• Formula: C9 H16 O3
• Calculated formula: C9 H16 O3
• SMILES: O1[C@@H]([C@H]([C@@H](O)[C@H](C1=O)C)C)CC
• Title of publication: Total Asymmetric Syntheses of β-Hydroxy-δ-lactones via Umpolung with Sulfur Dioxide
• Authors of publication: Claudia J. Exner; Sylvain Laclef; Florent Poli; Maris Turks; Pierre Vogel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 840 - 845
• a: 4.751 ± 0.003 Å
• b: 11.952 ± 0.005 Å
• c: 8.898 ± 0.005 Å
• α: 90°
• β: 100.92 ± 0.06°
• γ: 90°
• Cell volume: 496.1 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No