Information card for entry 1518484

Structure parameters

• Common name: Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2
• Chemical name: Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2
• Formula: C54 H75 N8 O16 S
• Calculated formula: C54 H75 N8 O16 S
• SMILES: S([C@@H](CC(=O)NC(C(=O)N[C@H](CCC(=O)NC(C(=O)N)(C)C)Cc1ccccc1)(C)C)[C@@H](NC(=O)[C@H](NC(=O)CC[C@@H](NC(=O)C(NC(=O)C)(C)C)Cc1ccccc1)C)C(C)C)Cc1c(C(=O)[O-])cccc1.O.O.O.O.O.O
• Title of publication: Design of Stable β-Hairpin Mimetics through Backbone Disulfide Bonds.
• Authors of publication: Ganesh Kumar, Mothukuri; Mali, Sachitanand M.; Raja, K. Muruga Poopathi; Gopi, Hosahudya N.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 230 - 233
• a: 9.1948 ± 0.0011 Å
• b: 12.5947 ± 0.0014 Å
• c: 13.668 ± 0.0016 Å
• α: 79.379 ± 0.003°
• β: 77.83 ± 0.003°
• γ: 78.547 ± 0.003°
• Cell volume: 1499.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No