Information card for entry 2220499

Structure parameters

• Chemical name: (3<i>S</i>,4<i>S</i>,5<i>R</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: O1[C@H]([C@H]([C@@H](C=C)C)C)[C@@H](O)[C@@H](C1=O)C
• Title of publication: (3<i>S</i>,4<i>S</i>,5<i>R</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; Bläser, Dieter; Boese, Roland; Preut, Hans; Hiersemann, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o154
• a: 7.604 ± 0.002 Å
• b: 6.574 ± 0.002 Å
• c: 11.323 ± 0.004 Å
• α: 90°
• β: 91.211 ± 0.007°
• γ: 90°
• Cell volume: 565.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes