Information card for entry 2219266

Structure parameters

• Chemical name: (3<i>S</i>,4<i>S</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3- methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one
• Formula: C11 H18 O3
• Calculated formula: C11 H18 O3
• SMILES: O1C(=O)[C@H]([C@H](O)[C@@H]1[C@H]([C@@H](C=C)C)C)C
• Title of publication: (3<i>S</i>,4<i>S</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3-methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one
• Authors of publication: Gille, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1835
• a: 5.4414 ± 0.0014 Å
• b: 10.132 ± 0.002 Å
• c: 20.975 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1156.4 ± 0.6 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 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: 0.1959
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes