Information card for entry 4116835

Structure parameters

• Chemical name: [Piv-S-Pro-(2R,3R)-2,3-methanophenylalanine-NHMe] dichloromethane solvate
• Formula: C22 H31 Cl2 N3 O3
• Calculated formula: C22 H31 Cl2 N3 O3
• SMILES: ClCCl.O=C(N1CCC[C@H]1C(=O)N[C@]1(C(=O)NC)C[C@@H]1c1ccccc1)C(C)(C)C
• Title of publication: β-Turn Preferences Induced by 2,3-Methanophenylalanine Chirality
• Authors of publication: A. I. Jiménez; C. Cativiela; A. Aubry; M. Marraud
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 9452 - 9459
• a: 9.542 ± 0.001 Å
• b: 9.918 ± 0.002 Å
• c: 26.268 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections: 0.1926
• Weighted residual factors for significantly intense reflections: 0.1387
• Goodness-of-fit parameter for all reflections: 0.962
• Goodness-of-fit parameter for significantly intense reflections: 1.001
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No