Information card for entry 1550961

Structure parameters

• Formula: C19 H17 N3 O4
• Calculated formula: C19 H17 N3 O4
• SMILES: O=C1N(C(=O)c2c1cccc2)C[C@@H]1C(=O)N(C(=O)[C@H]1c1n(ccc1)C)C.O=C1N(C(=O)c2c1cccc2)C[C@H]1C(=O)N(C(=O)[C@@H]1c1n(ccc1)C)C
• Title of publication: A visible-light mediated three-component radical process using dithiocarbamate anion catalysis
• Authors of publication: Cuadros, Sara; Horwitz, Matthew; Schweitzer-Chaput, Bertrand; Melchiorre, Paolo
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.5086 ± 0.0004 Å
• b: 12.016 ± 0.0004 Å
• c: 27.2839 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3445.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No