Information card for entry 4024558

Structure parameters

• Formula: C17 H26 O4
• Calculated formula: C17 H26 O4
• SMILES: O1[C@H](O)[C@@]2(OC(O[C@@H]2C1)(C)C)C12CC3CC(C1)CC(C2)C3.O1[C@@H](O)[C@]2(OC(O[C@H]2C1)(C)C)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: 12.37 ± 0.003 Å
• b: 11.328 ± 0.002 Å
• c: 21.465 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.8 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.115
• 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