Information card for entry 2017366

Structure parameters

• Common name: nonactin
• Chemical name: nonactin
• Formula: C40 H64 O12
• Calculated formula: C40 H64 O12
• SMILES: C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)C)C)CC2)C.C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C[C@H]2O[C@@H]([C@H](C(=O)O[C@@H](C[C@@H]3O[C@H]([C@@H](C(=O)O1)C)CC3)C)C)CC2)C
• Title of publication: Pseudomerohedrally twinned monoclinic structure of unfolded `free' nonactin: comparative analysis of its large conformational change upon encapsulation of alkali metal ions
• Authors of publication: Guzei, Ilia A.; Wang, Cheng; Zhan, Yulian; Dolomanov, Oleg V.; Cheng, Yi-Qiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o521 - o524
• a: 28.252 ± 0.01 Å
• b: 5.569 ± 0.002 Å
• c: 28.27 ± 0.011 Å
• α: 90°
• β: 113.12 ± 0.019°
• γ: 90°
• Cell volume: 4091 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes