Information card for entry 2022168

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-<i>N</i>-[2-(2,3-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate
• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• 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: 6.5225 ± 0.0001 Å
• b: 12.7734 ± 0.0002 Å
• c: 12.8431 ± 0.0002 Å
• α: 118.954 ± 0.001°
• β: 91.292 ± 0.001°
• γ: 101.139 ± 0.001°
• Cell volume: 910.2 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes