Information card for entry 2227534

Structure parameters

• Chemical name: (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-(Acetamidomethyl)-<i>N</i>-benzyl-3,4-\ dihydroxytetrahydrofuran-3-carboxamide
• Formula: C15 H20 N2 O5
• Calculated formula: C15 H20 N2 O5
• SMILES: O1C[C@]([C@@H]([C@H]1CNC(=O)C)O)(O)C(=O)NCc1ccccc1
• Title of publication: (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-(Acetamidomethyl)-<i>N</i>-benzyl-3,4-dihydroxytetrahydrofuran-3-carboxamide
• Authors of publication: Simone, Michela I.; Edwards, Alison A.; Cowley, Andrew R.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2750 - o2751
• a: 5.413 ± 0.0002 Å
• b: 8.5082 ± 0.0002 Å
• c: 32.6501 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.7 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9939
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes