Information card for entry 7241914

Structure parameters

• Common name: 4-Methylpiperidine_trihydrate
• Formula: C6 H19 N O3
• Calculated formula: C6 H19 N O3
• SMILES: N1CCC(CC1)C.O.O.O
• Title of publication: Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine ‒ a structural and computational study
• Authors of publication: Socha, Paweł; Prus, Bernadeta; Dobrzycki, Łukasz; Boese, Roland; Cyrański, Michał K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1251 - 1262
• a: 13.2473 ± 0.001 Å
• b: 6.3988 ± 0.0004 Å
• c: 11.8886 ± 0.0009 Å
• α: 90°
• β: 103.251 ± 0.002°
• γ: 90°
• Cell volume: 980.93 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No