Information card for entry 4120237

Structure parameters

• Formula: C44 H47 N7 O7
• Calculated formula: C44 H47 N7 O7
• SMILES: O=C(N1[C@@H](CCC1)C(=O)Nc1c(cccc1)C(=O)Nc1c(cccc1)C(=O)N1[C@H](CCC1)C(=O)Nc1c(cccc1)C(=O)Nc1c(cccc1)C(=O)NC)C(C)(C)C
• Title of publication: A Synthetic Zipper Peptide Motif Orchestrated via Co-operative Interplay of Hydrogen Bonding, Aromatic Stacking, and Backbone Chirality
• Authors of publication: Roshna V. Nair; Sanjeev Kheria; Suresh Rayavarapu; Amol S. Kotmale; Bharatam Jagadeesh; Rajesh G. Gonnade; Vedavati G. Puranik; Pattuparambil R. Rajamohanan; Gangadhar J. Sanjayan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11477 - 11480
• a: 9.3778 ± 0.0009 Å
• b: 13.4883 ± 0.0012 Å
• c: 31.293 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3958.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No