Information card for entry 4026008

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: 4.73 ± 0.002 Å
• b: 11.618 ± 0.004 Å
• c: 8.805 ± 0.004 Å
• α: 90°
• β: 101.32 ± 0.04°
• γ: 90°
• Cell volume: 474.4 ± 0.3 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: 0.0796
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No