Information card for entry 4515679

Structure parameters

• Common name: TR-82_1DIAST
• Formula: C24 H20 N2 O2 S
• Calculated formula: C24 H20 N2 O2 S
• SMILES: c1(=O)c2ccccc2sc2ccc(cc12)[C@@H]1N[C@H](C(=O)N1C)Cc1ccccc1
• 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: 7.3859 ± 0.0004 Å
• b: 14.0495 ± 0.0006 Å
• c: 19.8207 ± 0.001 Å
• α: 90°
• β: 95.797 ± 0.002°
• γ: 90°
• Cell volume: 2046.24 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No