Information card for entry 7152169

Structure parameters

• Chemical name: (2S,3R)-N-(tert-butylcarbonyl)-3-phenylprolyl-(S)-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: 9.5504 ± 0.0003 Å
• b: 25.2883 ± 0.0007 Å
• c: 10.0653 ± 0.0003 Å
• α: 90°
• β: 103.733 ± 0.003°
• γ: 90°
• Cell volume: 2361.41 ± 0.13 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: 0.049
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No