Information card for entry 4030997

Structure parameters

• Formula: C10 H16 O4
• Calculated formula: C10 H16 O4
• SMILES: O=C1O[C@@H](C1(C)C)[C@@H]1OC(OC1)(C)C
• Title of publication: Phosphine-Catalyzed Diastereoselective Synthesis of β-Lactones from Disubstituted Ketenes and α-Chiral Oxyaldehydes.
• Authors of publication: Mondal, Mukulesh; Chen, Shi; Othman, Nabil; Wheeler, Kraig A.; Kerrigan, Nessan J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5789 - 5794
• a: 11.711 ± 0.0003 Å
• b: 5.8434 ± 0.0002 Å
• c: 15.8296 ± 0.0004 Å
• α: 90°
• β: 97.347 ± 0.001°
• γ: 90°
• Cell volume: 1074.36 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No