Information card for entry 7211370

Structure parameters

• Formula: C29 H39 N3 O6
• Calculated formula: C29 H39 N3 O6
• SMILES: O(C(=O)N([C@@H](Cc1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)(C)C)C)C(C)(C)C
• Title of publication: The unique crystallographic signature of a β-turn mimic nucleated by N-methylated phenylalanine and Aib as corner residue: conformational and self-assembly studies
• Authors of publication: Konar, Anita Dutt
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 10569
• a: 10.923 ± 0.004 Å
• b: 10.889 ± 0.004 Å
• c: 12.814 ± 0.004 Å
• α: 90°
• β: 102.503 ± 0.017°
• γ: 90°
• Cell volume: 1488 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No