Information card for entry 4035574

Structure parameters

• Formula: C22 H24 N2 O3
• Calculated formula: C22 H24 N2 O3
• SMILES: O=C1N([C@]2(C(=C1)C)C=CC=CC2=O)[C@@H](c1ccccc1)C(=O)NC(C)(C)C.O=C1N([C@@]2(C(=C1)C)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: 10.06464 ± 0.00015 Å
• b: 13.935 ± 0.0003 Å
• c: 16.1031 ± 0.0003 Å
• α: 65.187 ± 0.002°
• β: 85.6988 ± 0.0015°
• γ: 89.9095 ± 0.0015°
• Cell volume: 2043.09 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No