Information card for entry 4116837

Structure parameters

• Chemical name: [Boc-S-Pro-(2R,3S)-2,3-methanophenylalanine-NHMe] dichloromethane solvate
• Formula: C22 H31 Cl2 N3 O4
• Calculated formula: C21.86 H30.72 Cl1.72 N3 O4
• 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: 10.127 ± 0.001 Å
• b: 13.033 ± 0.003 Å
• c: 19.13 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2524.9 ± 0.7 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: 0.0846
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections: 0.2255
• Weighted residual factors for significantly intense reflections: 0.1698
• Goodness-of-fit parameter for all reflections: 0.925
• Goodness-of-fit parameter for significantly intense reflections: 0.951
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No