Information card for entry 4515678

Structure parameters

• Common name: MFtBu
• Formula: C21 H22 N2 O2 S
• Calculated formula: C21 H22 N2 O2 S
• SMILES: c12ccccc1c(=O)c1cc(ccc1s2)[C@@H]1N[C@H](C(=O)N1C)C(C)(C)C
• Title of publication: A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies
• Authors of publication: Rigotti, Thomas; Casado-Sánchez, Antonio; Cabrera, Silvia; Pérez-Ruiz, Raúl; Liras, Marta; de la Peña O’Shea, Víctor A.; Alemán, José
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 5928
• a: 9.2626 ± 0.0003 Å
• b: 11.273 ± 0.0005 Å
• c: 36.0958 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3769 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No