Information card for entry 1553067

Structure parameters

• Chemical name: (2RS,3RS,4SR,5RS)-N-phenylmethoxy-2-hydroxymethyl-3,4,5-trihydroxypiperidine
• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: C1[C@H]([C@H]([C@@H]([C@H](CO)N1OCc1ccccc1)O)O)O.c1ccc(CON2[C@H](CO)[C@@H]([C@@H](O)[C@@H](O)C2)O)cc1
• Title of publication: New building blocks for iminosugars: a concise synthesis of polyhydroxylated N-alkoxypiperidines through an intramolecular azepine ring contraction
• Authors of publication: Barnes, Korry L.; Chen, Kelly; Catalano, Vincent J.; Jeffrey, Christopher S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 497
• a: 5.3906 ± 0.0003 Å
• b: 15.9299 ± 0.0009 Å
• c: 17.3564 ± 0.001 Å
• α: 112.457 ± 0.0011°
• β: 97.7331 ± 0.0011°
• γ: 99.3952 ± 0.0011°
• Cell volume: 1326.85 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.65 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No