Information card for entry 2021945

Structure parameters

• Chemical name: (<i>S</i>)-Pms-Aib-(<i>S</i>)-Pms-Aib-NMe~2~
• Formula: C28 H37 N3 O6
• Calculated formula: C28 H37 N3 O6
• SMILES: O([C@H](C(=O)NC(C(=O)N(C)C)(C)C)Cc1ccccc1)C(=O)C(NC(=O)[C@@H](O)Cc1ccccc1)(C)C
• Title of publication: Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid
• Authors of publication: Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 1
• a: 10.388 ± 0.004 Å
• b: 12.756 ± 0.006 Å
• c: 21.624 ± 0.005 Å
• α: 90°
• β: 93.55 ± 0.03°
• γ: 90°
• Cell volume: 2859.9 ± 1.9 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.1219
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes