Information card for entry 1515061

Structure parameters

• Formula: C15 H20 N2 O4 S
• Calculated formula: C15 H20 N2 O4 S
• SMILES: C1C(C[C@H]2[C@H](c3ccccc3)N(C(=O)OC)S(=O)(=O)N12)(C)C.C1C(C[C@@H]2[C@@H](c3ccccc3)N(C(=O)OC)S(=O)(=O)N12)(C)C
• Title of publication: Metal-free diamination of alkenes employing bromide catalysis
• Authors of publication: Chávez, Patricia; Kirsch, Jonathan; Hövelmann, Claas H.; Streuff, Jan; Martínez-Belmonte, Marta; Escudero-Adán, Eduardo C.; Martin, Eddy; Muñiz, Kilian
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 2375
• a: 5.8032 ± 0.0008 Å
• b: 20.518 ± 0.003 Å
• c: 12.8411 ± 0.0017 Å
• α: 90°
• β: 97.101 ± 0.004°
• γ: 90°
• Cell volume: 1517.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No