Information card for entry 2021950

Structure parameters

• Chemical name: 1-[(2,3-Dimethylphenoxy)ethyl]piperidin-4-ol <i>N</i>-oxide monohydrate
• Formula: C15 H25 N O4
• Calculated formula: C15 H25 N O4
• SMILES: c1ccc(c(c1OCCN1(CCC(CC1)O)=O)C)C.O
• Title of publication: Influence of the position of the methyl substituent and <i>N</i>-oxide formation on the geometry and intermolecular interactions of 1-(phenoxyethyl)piperidin-4-ol derivatives
• Authors of publication: Żesławska, Ewa; Kalinowska-Tłuścik, Justyna; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 30 - 36
• a: 19.3892 ± 0.0003 Å
• b: 6.1746 ± 0.0001 Å
• c: 12.6588 ± 0.0002 Å
• α: 90°
• β: 100.87 ± 0.001°
• γ: 90°
• Cell volume: 1488.33 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes