Information card for entry 7105965

Structure parameters

• Formula: C29 H40 N3 O8
• Calculated formula: C22 H36 N3 O9
• SMILES: O(C)C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(O)cc1)(C)C)C.O.O
• Title of publication: A new peptide motif in the formation of supramolecular double helices
• Authors of publication: Poulami Jana; Sibaprasad Maity; Suman Kumar Maity; Debasish Haldar
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2092
• a: 27.2619 ± 0.0012 Å
• b: 8.1375 ± 0.0004 Å
• c: 13.4148 ± 0.0006 Å
• α: 90°
• β: 115.991 ± 0.002°
• γ: 90°
• Cell volume: 2675 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No