Information card for entry 7213046

Structure parameters

• Common name: 5-(N-piperidine)valeric acid dihydrate
• Formula: C10 H23 N O4
• Calculated formula: C10 H23 N O4
• SMILES: [O-]C(=O)CCCC[NH+]1CCCCC1.O.O
• Title of publication: Conformations of, and NHO hydrogen bond in, piperidine-1-valeric acid and its dihydrate
• Authors of publication: Dega-Szafran, Zofia; Katrusiak, Andrzej; Szafran, Mirosław
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 1967
• a: 16.008 ± 0.003 Å
• b: 15.932 ± 0.003 Å
• c: 9.647 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.207
• Weighted residual factors for significantly intense reflections: 0.1973
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for significantly intense reflections: 0.894
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No