Information card for entry 7050805

Structure parameters

• Chemical name: ((S,S)-2-[2'-(2''-Acetylamino-3''-methyl-butyrylamino)-phenylethynyl]-N- (1-methyl-carbamoyl-ethyl)-benzamide
• Formula: C26 H30 N4 O4
• Calculated formula: C26 H30 N4 O4
• SMILES: CC(=O)N[C@@H](C(C)C)C(=O)Nc1ccccc1C#Cc1ccccc1C(=O)N[C@@H](C)C(=O)NC
• Title of publication: Insight into β-hairpin stability: a structural and thermodynamic study of diastereomeric β-hairpin mimeticsElectronic supplementary information (ESI) available: temperature and concentration-dependent chemical shifts and melting curves of the investigated molecules in different solvents and details of the X-ray analysis. See http://www.rsc.org/suppdata/nj/b1/b111241d/
• Authors of publication: Erdélyi, Máté; Langer, Vratislav; Karlén, Anders; Gogoll, Adolf
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 834
• a: 9.6329 ± 0.0001 Å
• b: 9.6281 ± 0.0001 Å
• c: 15.9051 ± 0.0001 Å
• α: 89.994 ± 0.001°
• β: 99.576 ± 0.001°
• γ: 118.901 ± 0.001°
• Cell volume: 1267.91 ± 0.02 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No