Information card for entry 4500506

Structure parameters

• Formula: C42 H71 N7 O11 S
• Calculated formula: C42 H71 N7 O11 S
• SMILES: C(=O)(N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)C)CSCc1ccccc1)(C)C)CC(C)C)C)OC(C)(C)C.O
• Title of publication: A Change in the 310- to α-Helical Transition Point in the Heptapeptides Containing Sulfur and Selenium
• Authors of publication: Duley, Anju; Nethaji, Munirathinam; Ramanathan, Gurunath
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2238
• a: 22.41 ± 0.002 Å
• b: 9.218 ± 0.003 Å
• c: 23.588 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4872.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No