Information card for entry 2022170

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-<i>N</i>-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate
• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• SMILES: C([C@@H](C)[NH2+]CCOc1c(cccc1C)C)O.C(=O)(c1ccccn1)[O-]
• 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: 10.9828 ± 0.0001 Å
• b: 10.9828 ± 0.0001 Å
• c: 31.824 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3838.67 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes