Information card for entry 4028041

Structure parameters

• Formula: C27 H51 N5 O8
• Calculated formula: C27 H51 N5 O8
• SMILES: O=C(N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)C.O
• Title of publication: Left-Handed Helical Preference in an Achiral Peptide Chain Is Induced by an l-Amino Acid in an N-Terminal Type II β-Turn
• Authors of publication: Matteo De Poli; Marta De Zotti; James Raftery; Juan A. Aguilar; Gareth A. Morris; Jonathan Clayden
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2248 - 2255
• a: 9.254 ± 0.0014 Å
• b: 17.036 ± 0.003 Å
• c: 10.3534 ± 0.0016 Å
• α: 90°
• β: 94.202 ± 0.003°
• γ: 90°
• Cell volume: 1627.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No