Information card for entry 1553066

Structure parameters

• Chemical name: (2RS, 3RS)-N-phenylmethoxy-2-hydroxymethyl-3-hydroxy-1,2,3,6-tetrahydropyridine
• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: C1C=C[C@H]([C@@H](CO)N1OCc1ccccc1)O.C1C=C[C@@H]([C@H](CO)N1OCc1ccccc1)O
• 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: 9.9549 ± 0.0004 Å
• b: 11.3328 ± 0.0005 Å
• c: 11.8818 ± 0.0005 Å
• α: 106.461 ± 0.0007°
• β: 101.618 ± 0.0007°
• γ: 100.174 ± 0.0007°
• Cell volume: 1219.6 ± 0.09 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: 0.0618
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0727
• 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: No
• Has Fobs: No