Information card for entry 4027030

Structure parameters

• Chemical name: (3S, 4S, 5R)-3-Ethyl-5-(hydroxymethyl)-3-methyltetrahydrofuran-2,4-diol
• Formula: C8 H16 O4
• Calculated formula: C8 H16 O4
• SMILES: C([C@@H]1[C@H]([C@]([C@@H](O1)O)(C)CC)O)O
• Title of publication: Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
• Authors of publication: Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2310 - 2330
• a: 6.0355 ± 0.0004 Å
• b: 8.5641 ± 0.0004 Å
• c: 8.9483 ± 0.0006 Å
• α: 90°
• β: 104.406 ± 0.005°
• γ: 90°
• Cell volume: 447.98 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No