Information card for entry 2022169

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium chloride
• Formula: C13 H22 Cl N O2
• Calculated formula: C13 H22 Cl N O2
• SMILES: C([C@H](C)[NH2+]CCOc1c(cccc1C)C)O.[Cl-]
• Title of publication: The conformational analyses of 2-amino-<i>N</i>-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments
• Authors of publication: Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• a: 7.0226 ± 0.0001 Å
• b: 7.9585 ± 0.0001 Å
• c: 12.5188 ± 0.0001 Å
• α: 90°
• β: 103.645 ± 0.001°
• γ: 90°
• Cell volume: 679.92 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes