Information card for entry 4514831

Structure parameters

• Formula: C11 H23 N3 O3 S
• Calculated formula: C11 H23 N3 O3 S
• SMILES: N(C)S(=O)(=O)N1CCC[C@H]1CC(NC(=O)C)(C)C
• Title of publication: 1,3-Diamine Formation from an Interrupted Hofmann–Löffler Reaction: Iodine Catalyst Turnover through Ritter-Type Amination
• Authors of publication: Duhamel, Thomas; Martínez, Mario D.; Sideri, Ioanna K.; Muñiz, Kilian
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 7741
• a: 8.3707 ± 0.0003 Å
• b: 11.4502 ± 0.0004 Å
• c: 14.6387 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No