Information card for entry 2219009

Structure parameters

• Chemical name: (3<i>R</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]tetrahydrofuran-2-one
• Formula: C11 H18 O3
• Calculated formula: C11 H18 O3
• SMILES: O1[C@H]([C@@H](O)[C@H](C1=O)C)[C@@H](C)[C@H](C)C=C
• Title of publication: (3<i>R</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]tetrahydrofuran-2-one
• Authors of publication: Becker, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1517
• a: 6.2934 ± 0.0013 Å
• b: 16.411 ± 0.003 Å
• c: 11.607 ± 0.002 Å
• α: 90°
• β: 95.46 ± 0.03°
• γ: 90°
• Cell volume: 1193.3 ± 0.4 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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: 0.0823
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes