Information card for entry 4505329

Structure parameters

• Common name: Piperidine anhydrate
• Chemical name: 4-(2,6-difluoro-4-{(5R)-5-[(3-isoxazolyl]-2-oxo-1,3- oxazolan-3-yl}phenyl)-1,2,3,6-tetrahydropyridinium chloride
• Formula: C18 H18 Cl F2 N3 O4
• Calculated formula: C18 H18 Cl F2 N3 O4
• SMILES: Fc1c(C2=CC[NH2+]CC2)c(F)cc(N2C(=O)O[C@H](C2)COc2nocc2)c1.[Cl-]
• Title of publication: Increased Chemical Purity Using a Hydrate
• Authors of publication: Black, Simon N.; Cuthbert, Murray W.; Roberts, Ron J.; Stensland, Birgitta
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 539
• a: 12.77 ± 0.001 Å
• b: 9.931 ± 0.001 Å
• c: 15.56 ± 0.001 Å
• α: 90 ± 0.01°
• β: 107.95 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1877.3 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for all reflections: 1.817
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No