Information card for entry 1515276

Structure parameters

• Formula: C24 H70 N6 O30 S2
• Calculated formula: C24 H70 N6 O30 S2
• SMILES: O1[C@@H]2[C@@H](N=CC3=CC[C@@H]([NH3+])[C@@H](O[C@@H]4[C@@H](N=CC5=CC[C@@H]([NH3+])[C@@H]1O5)C[C@@H]([NH3+])[C@H](O)[C@H]4O)O3)C[C@@H]([NH3+])[C@H](O)[C@H]2O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-]
• Title of publication: Structural and kinetic study of self-assembling macrocyclic dimer natural product aminoglycoside 66-40C and unnatural variants
• Authors of publication: Hanessian, Stephen; Maianti, Juan Pablo; Ly, Vu Linh; Deschênes-Simard, Benoît
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 249
• a: 6.8516 ± 0.0004 Å
• b: 26.1435 ± 0.0015 Å
• c: 12.6653 ± 0.0007 Å
• α: 90°
• β: 102.975 ± 0.003°
• γ: 90°
• Cell volume: 2210.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0524
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No