Information card for entry 1516018

Structure parameters

• Formula: C19 H30 N4 O7 S2
• Calculated formula: C19 H30 N4 O7 S2
• SMILES: S1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)OC)C1
• Title of publication: Conformation and dynamics of a cyclic disulfide-bridged peptide: effects of temperature and solvent.
• Authors of publication: Li, Fee; Bravo-Rodriguez, Kenny; Phillips, Charlotte; Seidel, Rüdiger W; Wieberneit, Florian; Stoll, Raphael; Doltsinis, Nikos L.; Sanchez-Garcia, Elsa; Sander, Wolfram
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 13
• Pages of publication: 3560 - 3570
• a: 5.04229 ± 0.00017 Å
• b: 18.3451 ± 0.0005 Å
• c: 12.8083 ± 0.0004 Å
• α: 90°
• β: 97.227 ± 0.003°
• γ: 90°
• Cell volume: 1175.37 ± 0.06 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No