Information card for entry 4024561

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O1C(=O)[C@@](O)([C@@H](O)C1)C12CC3CC(C1)CC(C2)C3.O1C(=O)[C@](O)([C@H](O)C1)C12CC3CC(C1)CC(C2)C3
• 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: 6.374 ± 0.003 Å
• b: 6.41 ± 0.003 Å
• c: 16.59 ± 0.004 Å
• α: 91.781 ± 0.004°
• β: 96.664 ± 0.005°
• γ: 118.379 ± 0.011°
• Cell volume: 589.4 ± 0.4 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: 0.035
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No