Information card for entry 2021169

Structure parameters

• Chemical name: Bis{(<i>S</i>)-(+)-<i>N</i>-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium} succinate
• Formula: C30 H48 N2 O8
• Calculated formula: C30 H48 N2 O8
• SMILES: c1(cccc(c1OCC[NH2+][C@@H](C)CO)C)C.c1(cccc(c1OCC[NH2+][C@@H](C)CO)C)C.C(=O)(CCC(=O)[O-])[O-]
• Title of publication: Supramolecular architectures of succinates of 1-hydroxypropan-2-aminium derivatives
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 11.1942 ± 0.0001 Å
• b: 8.6142 ± 0.0001 Å
• c: 31.6661 ± 0.0002 Å
• α: 90°
• β: 93.082 ± 0.001°
• γ: 90°
• Cell volume: 3049.12 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes