Information card for entry 2213950

Structure parameters

• Chemical name: (3S,4S,5R)-3-Hydroxy-4-methyl-5-vinyltetrahydropyran-2-one
• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O1C(=O)[C@@H](O)[C@H]([C@H](C1)C=C)C
• Title of publication: (3<i>S</i>,4S,5<i>R</i>)-3-Hydroxy-4-methyl-5-vinyltetrahydropyran-2-one
• Authors of publication: Körner, Marleen; Schürmann, Markus; Preut, Hans; Hiersemann, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3012 - o3012
• a: 5.449 ± 0.0005 Å
• b: 6.4489 ± 0.0005 Å
• c: 22.2203 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 780.82 ± 0.11 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes