Information card for entry 7130075

Structure parameters

• Formula: C55 H64 N8 O8.5
• Calculated formula: C55 H64 N8 O8.5
• SMILES: O=C(NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N)(C)C)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)(C)C)C.O
• Title of publication: Atomic insight into short helical peptide comprised of consecutive multiple aromatic residues
• Authors of publication: Misra, Rajkumar; Vijayakanth, Thangavel; Shimon, Linda J. W.; Adler-Abramovich, Lihi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.93847 ± 0.00011 Å
• b: 29.718 ± 0.0003 Å
• c: 27.4444 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12183.7 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No