Information card for entry 2238760

Structure parameters

• Common name: LL-P880 beta
• Chemical name: (6<i>S</i>*)-6-[(1<i>S</i>*,2<i>R</i>*)-1,2-Dihydroxypentyl]-4-methoxy-5,6-dihydro-2<i>H</i>-pyran-2-one
• Formula: C11 H18 O5
• Calculated formula: C11 H18 O5
• SMILES: CCC[C@H]([C@@H]([C@@H]1CC(=CC(=O)O1)OC)O)O
• Title of publication: (6<i>S</i>*)-6-[(1<i>S</i>*,2<i>R</i>*)-1,2-Dihydroxypentyl]-4-methoxy-5,6-dihydro-2<i>H</i>-pyran-2-one
• Authors of publication: Valenti, Domenic J.; Arif, Atta M.; Strobel, Gary A.; Harper, James K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1657 - o1658
• a: 5.0375 ± 0.0003 Å
• b: 11.4515 ± 0.0013 Å
• c: 20.802 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1200 ± 0.19 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1205
• 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: Yes
• Has Fobs: No