Information card for entry 1515063

Structure parameters

• Formula: C13 H22 N2 O4 S
• Calculated formula: C13 H22 N2 O4 S
• SMILES: C=CCC1CC2N(C1)S(=O)(=O)N(C2)C(=O)OC(C)(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: 13.355 ± 0.003 Å
• b: 10.423 ± 0.002 Å
• c: 11.32 ± 0.002 Å
• α: 90°
• β: 107.797 ± 0.007°
• γ: 90°
• Cell volume: 1500.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No