Information card for entry 4035571

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: O=C1N([C@]2(C=C1)C=CC=CC2=O)[C@@H](c1ccccc1)C(=O)NC(C)(C)C.O=C1N([C@@]2(C=C1)C=CC=CC2=O)[C@H](c1ccccc1)C(=O)NC(C)(C)C
• Title of publication: Gold-Catalyzed Post-Ugi Ipso-Cyclization with Switchable Diastereoselectivity.
• Authors of publication: Nechaev, Anton A.; Van Hecke, Kristof; Zaman, Manzoor; Kashtanov, Stepan; Ungur, Liviu; Pereshivko, Olga P.; Peshkov, Vsevolod A.; Van der Eycken, Erik V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8170 - 8182
• a: 9.15169 ± 0.00016 Å
• b: 16.2452 ± 0.0002 Å
• c: 24.955 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710.09 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0449
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No