Information card for entry 1502019

Structure parameters

• Formula: C25 H36 N2 O9 S
• Calculated formula: C25 H36 N2 O9 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1[C@H]2[C@@H](CO1)CC([C@@H]2[C@H](C)CC(C)(C)C)(C(=O)OCC)C(=O)OCC.c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1[C@@H]2[C@H](CO1)CC([C@H]2[C@@H](C)CC(C)(C)C)(C(=O)OCC)C(=O)OCC
• Title of publication: Investigation of the stereochemistry of intermolecular conjugate additions of nucleophiles to acyclic nitrosoalkenes.
• Authors of publication: Witek, Jason A.; Weinreb, Steven M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1258 - 1260
• a: 10.4925 ± 0.0009 Å
• b: 15.2878 ± 0.0012 Å
• c: 17.4611 ± 0.0014 Å
• α: 90°
• β: 95.649 ± 0.002°
• γ: 90°
• Cell volume: 2787.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No