Information card for entry 2206377

Structure parameters

• Chemical name: (2R,3S,4S,5R)-Methyl 5-cyano-2,3:4,5-di-O-isopropylidene-2,3,4,5- tetrahydroxypentanoate
• Formula: C13 H19 N O6
• Calculated formula: C13 H19 N O6
• SMILES: COC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1[C@@H](C#N)OC(C)(C)O1
• Title of publication: (2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>)-Methyl 5-cyano-2,3:4,5-di-<i>O</i>-isopropylidene-2,3,4,5-tetrahydroxypentanoate
• Authors of publication: Andreas Glawar; Benjamin A. Mayes; David Watkin; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2727 - o2729
• a: 10.4312 ± 0.0003 Å
• b: 5.4469 ± 0.0001 Å
• c: 13.0536 ± 0.0005 Å
• α: 90°
• β: 93.4825 ± 0.001°
• γ: 90°
• Cell volume: 740.31 ± 0.04 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes