Information card for entry 4024559

Structure parameters

• Formula: C17 H26 O4
• Calculated formula: C17 H26 O4
• SMILES: O1[C@H](O)[C@H]2OC(O[C@]2(C1)C12CC3CC(C2)CC(C1)C3)(C)C.O1[C@@H](O)[C@@H]2OC(O[C@@]2(C1)C12CC3CC(C2)CC(C1)C3)(C)C
• Title of publication: A Concise Route to Branched Erythrono-γ-lactones. Synthesis of the Leaf-Closing Substance Potassium (\±)-(2R,3R)-2,3,4-Trihydroxy-2-methylbutanoate
• Authors of publication: Daniel Sejer Pedersen; Tony V. Robinson; Dennis K. Taylor; Edward R. T. Tiekink
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4400 - 4403
• a: 10.1757 ± 0.0014 Å
• b: 12.1846 ± 0.0015 Å
• c: 12.5108 ± 0.0017 Å
• α: 90.253 ± 0.007°
• β: 106.973 ± 0.007°
• γ: 99.206 ± 0.007°
• Cell volume: 1462.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No