Information card for entry 7203878

Structure parameters

• Formula: C38 H70 N8 O12
• Calculated formula: C38 H66 N8 O12
• SMILES: O=C1N[C@H](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)N[C@H](C(=O)N[C@@H]1C(C)C)[C@H](O)C)[C@H](CC)C)CC)C(C)C)[C@H](O)C)[C@H](CC)C)CC.O.O
• Title of publication: Conformations of cyclic octapeptides and the influence of heterocyclic ring constraints upon calcium binding †
• Authors of publication: Cusack, Rodney M.; Grøndahl, Lisbeth; Abbenante, Giovanni; Fairlie, David P.; Gahan, Lawrence R.; Hanson, Graeme R.; Hambley, Trevor W.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 323
• a: 17.646 ± 0.002 Å
• b: 23.396 ± 0.003 Å
• c: 11.5285 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4759.5 ± 0.9 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0441
• Goodness-of-fit parameter for all reflections: 1.901
• Goodness-of-fit parameter for significantly intense reflections: 1.901
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No