Information card for entry 1508763

Structure parameters

• Formula: C11 H20 Cl N3 O5 S
• Calculated formula: C11 H20 Cl N3 O5 S
• SMILES: S1(=O)(=O)[C@H]2[C@H](NC(=[NH2+])N)C[C@@](O)([C@H]2CC1)C(=O)OCC.[Cl-].S1(=O)(=O)[C@@H]2[C@@H](NC(=[NH2+])N)C[C@](O)([C@@H]2CC1)C(=O)OCC.[Cl-]
• Title of publication: A rigid bicyclic platform for the generation of conformationally locked neuraminidase inhibitors.
• Authors of publication: Brant, Michael G.; Wulff, Jeremy E.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5876 - 5879
• a: 10.215 ± 0.0002 Å
• b: 13.971 ± 0.0003 Å
• c: 10.5413 ± 0.0002 Å
• α: 90°
• β: 94.929 ± 0.001°
• γ: 90°
• Cell volume: 1498.83 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No