Information card for entry 7219502

Structure parameters

• Formula: C5 H12 Cl N O
• Calculated formula: C5 H12 Cl N O
• SMILES: [Cl-].OC1CC[NH2+]CC1
• Title of publication: Two polymorphs of 4-hydroxypiperidine with different NH configurations
• Authors of publication: Döring, Cindy; Näther, Christian; Jess, Inke; Ibrom, Kerstin; Jones, Peter G.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5206
• a: 5.38 ± 0.0002 Å
• b: 20.4924 ± 0.0011 Å
• c: 6.4026 ± 0.0003 Å
• α: 90°
• β: 101.745 ± 0.005°
• γ: 90°
• Cell volume: 691.1 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No