Information card for entry 1515059

Structure parameters

• Formula: C10 H18 N2 O4 S
• Calculated formula: C10 H18 N2 O4 S
• SMILES: S1(=O)(=O)N2CCCC2CN1C(=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: 10.5431 ± 0.0011 Å
• b: 9.835 ± 0.0012 Å
• c: 12.1245 ± 0.001 Å
• α: 90°
• β: 92.891 ± 0.003°
• γ: 90°
• Cell volume: 1255.6 ± 0.2 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: 0.1069
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No