Information card for entry 4500505

Structure parameters

• Formula: C37 H73 N7 O13 Se
• Calculated formula: C37 H73 N7 O13 Se
• SMILES: [Se](CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C.O.O.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: 11.939 ± 0.002 Å
• b: 16.031 ± 0.003 Å
• c: 24.64 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4716 ± 1.3 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: 0.0822
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No