Information card for entry 2242226

Structure parameters

• Chemical name: (-)-(<i>S</i>)-4-[(2<i>S</i>,3<i>S</i>,4<i>S</i>,<i>Z</i>)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one
• Formula: C11 H18 O4
• Calculated formula: C11 H18 O4
• SMILES: O=C1OC[C@@H](O1)[C@H]([C@@H](O)[C@H](/C=C\C)C)C
• Title of publication: Crystal structure of ({-})-(<i>S</i>)-4-[(2<i>S</i>,3<i>S</i>,4<i>S</i>,<i>Z</i>)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one
• Authors of publication: Morales-Rivera, Keyla F.; Piñero Cruz, Dalice M.; Prieto, Jose A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1070 - 1072
• a: 5.0968 ± 0.0001 Å
• b: 8.8153 ± 0.0001 Å
• c: 25.6052 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1150.44 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.033
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes