Information card for entry 4026011

Structure parameters

• Formula: C15 H28 O3
• Calculated formula: C15 H28 O3
• SMILES: O1[C@H]([C@@H]([C@H](OC1(C)C)[C@H](C)C(=O)CC)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: 7.8612 ± 0.001 Å
• b: 11.9639 ± 0.0009 Å
• c: 16.3656 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No