Information card for entry 4086405

Structure parameters

• Formula: C13 H13 N3 O4 S
• Calculated formula: C13 H13 N3 O4 S
• SMILES: S(=O)(=O)(NCCc1ncccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Base-Free Transfer Hydrogenation of Ketones Using Cp*Ir(pyridinesulfonamide)Cl Precatalysts
• Authors of publication: Ruff, Andrew; Kirby, Christopher; Chan, Benny C.; O'Connor, Abby R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Pages of publication: 327 - 335
• a: 7.2086 ± 0.0006 Å
• b: 14.8189 ± 0.0011 Å
• c: 24.7866 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2647.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No