Information card for entry 2021949

Structure parameters

• Common name: Compound X
• Chemical name: 1-[(2,3-Dimethylphenoxy)ethyl]piperidin-4-ol
• Formula: C15 H23 N O2
• Calculated formula: C15 H23 N O2
• SMILES: OC1CCN(CCOc2cccc(c2C)C)CC1
• 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: 8.517 ± 0.0002 Å
• b: 10.019 ± 0.0002 Å
• c: 32.323 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2758.18 ± 0.1 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: 0.0655
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for significantly intense reflections: 13.639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes