Information card for entry 2012486

Structure parameters

• Common name: triacetone amine monohydrate
• Chemical name: 2,2,6,6-tetramethylpiperidin-4-one monohydrate
• Formula: C9 H19 N O2
• Calculated formula: C9 H19 N O2
• SMILES: O.O=C1CC(NC(C1)(C)C)(C)C
• Title of publication: Redetermination of the twinned structure of triacetone amine monohydrate
• Authors of publication: Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o115 - o116
• a: 9.086 ± 0.0004 Å
• b: 13.055 ± 0.0006 Å
• c: 17.7367 ± 0.0006 Å
• α: 90°
• β: 90.084 ± 0.003°
• γ: 90°
• Cell volume: 2103.88 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes