Information card for entry 4030114

Structure parameters

• Formula: C7 H15 N O5
• Calculated formula: C7 H15 N O5
• SMILES: O=C([O-])C[C@@H]1[NH2+]CC[C@H]([C@H]1O)O.O
• Title of publication: Asymmetric syntheses of (-)-3-epi-Fagomine, (2R,3S,4R)-dihydroxypipecolic acid, and several polyhydroxylated homopipecolic acids.
• Authors of publication: Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Ford, J. Gair; Klauber, David J.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 10932 - 10944
• a: 5.1699 ± 0.0001 Å
• b: 7.3333 ± 0.0002 Å
• c: 11.1791 ± 0.0002 Å
• α: 90°
• β: 89.7378 ± 0.0017°
• γ: 90°
• Cell volume: 423.822 ± 0.016 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0328
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0184
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No