Information card for entry 1515278

Structure parameters

• Formula: C56 H118 N13 O47 S5
• Calculated formula: C56 H118 N13 O47 S5
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O1[C@@H]2[C@@H](N=CC=CC3=CC[C@H]([C@@H](O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O)[NH3+])N=CC=CC4=CC[C@@H]([NH3+])[C@@H]1O4)O3)[NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O.O1[C@@H]2[C@@H](N=CC=CC3=CC[C@@H]([NH3+])[C@@H](O[C@@H]4[C@@H](N=CC=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.[NH4+]
• 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: 6.6138 ± 0.0004 Å
• b: 16.3922 ± 0.001 Å
• c: 23.9598 ± 0.0014 Å
• α: 101.113 ± 0.003°
• β: 92.328 ± 0.003°
• γ: 95.176 ± 0.003°
• Cell volume: 2534 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No