Information card for entry 4026010

Structure parameters

• Formula: C10 H18 O3
• Calculated formula: C10 H18 O3
• SMILES: O1[C@H]([C@@H]([C@H](O)[C@@H](C1=O)C)C)C(C)C
• 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: 8.003 ± 0.0003 Å
• b: 11.3185 ± 0.0004 Å
• c: 11.6939 ± 0.0005 Å
• α: 90°
• β: 92.069 ± 0.004°
• γ: 90°
• Cell volume: 1058.57 ± 0.07 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: 0.034
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No