Information card for entry 4128459

Structure parameters

• Formula: C25 H19 N O2 S
• Calculated formula: C25 H19 N O2 S
• SMILES: S(c1ccccc1)c1cn2[C@H]3C(=CC(=Cc2c1)C(=O)c1ccccc1)C(=O)CC3
• Title of publication: Catalytic Enantioselective Hetero-[6+4] and -[6+2] Cycloadditions for the Construction of Condensed Polycyclic Pyrroles, Imidazoles, and Pyrazoles.
• Authors of publication: Bertuzzi, Giulio; Thøgersen, Mathias Kirk; Giardinetti, Maxime; Vidal-Albalat, Andreu; Simon, Adam; Houk, K. N.; Jørgensen, Karl Anker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 3288 - 3297
• a: 6.4263 ± 0.0003 Å
• b: 12.1889 ± 0.0006 Å
• c: 24.4609 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.01 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 296.15 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: 0.0606
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0516
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No