Information card for entry 7152168

Structure parameters

• Chemical name: (2S,3S)-N-(tert-butylcarbonyl)-3-phenylprolyl-(R)-N'-methylphenylalaninamide
• Formula: C26 H33 N3 O3
• Calculated formula: C26 H33 N3 O3
• SMILES: O=C(N1CC[C@H]([C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NC)c1ccccc1)C(C)(C)C
• Title of publication: β-Phenylproline: the high β-turn forming propensity of proline combined with an aromatic side chain.
• Authors of publication: Fatás, Paola; Jiménez, Ana I; Calaza, M. Isabel; Cativiela, Carlos
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 640 - 651
• a: 5.7726 ± 0.0006 Å
• b: 17.59 ± 0.002 Å
• c: 11.5824 ± 0.0014 Å
• α: 90°
• β: 96.205 ± 0.01°
• γ: 90°
• Cell volume: 1169.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No