Information card for entry 7103384

Structure parameters

• Common name: (S,S)-2-(3'-(1-Methoxycarbonyl-ethylcarbamoyl)-(4,4')- bipyridinyl-3-carbonyl)-amino-propionic acid methyl ester
• Chemical name: (S,S)-2-[3'-(1-Methoxycarbonyl-ethylcarbamoyl)-[4,4']-bipyridinyl- 3-carbonyl]-amino-propionic acid methyl ester
• Formula: C20 H22 N4 O6
• Calculated formula: C20 H22 N4 O6
• SMILES: c1(c(cncc1)C(=O)N[C@@H](C)C(=O)OC)c1c(cncc1)C(=O)N[C@@H](C)C(=O)OC
• Title of publication: Self-assembling squares with amino acid-decorated bipyridines: heterochiral self-sorting of dynamically interconverting diastereomers.
• Authors of publication: Rang, Alexander; Nieger, Martin; Engeser, Marianne; Lützen, Arne; Schalley, Christoph A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 4789 - 4791
• a: 8.709 ± 0.001 Å
• b: 11.104 ± 0.001 Å
• c: 21.032 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No