Information card for entry 1543225

Structure parameters

• Chemical name: (4<i>S</i>,5<i>S</i>,6<i>R</i>,<i>E</i>)-3,5-Dimethyl-6-vinylhept-2-ene-1,4,7-triol
• Formula: C11 H20 O3
• Calculated formula: C11 H20 O3
• SMILES: OC/C=C(/[C@@H](O)[C@H]([C@@H](C=C)CO)C)C
• Title of publication: (4<i>S</i>,5<i>S</i>,6<i>R</i>,<i>E</i>)-3,5-Dimethyl-6-vinylhept-2-ene-1,4,7-triol
• Authors of publication: von Kiedrowski, Valeska; Quentin, Florian; Golz, Christopher; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160697
• a: 5.8932 ± 0.0009 Å
• b: 7.1714 ± 0.0009 Å
• c: 27.347 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0309
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes