Information card for entry 4129088

Structure parameters

• Chemical name: 2-(Methylamino)-2-(4-nitrophenyl)-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one
• Formula: C20 H23 N3 O3
• Calculated formula: C20 H23 N3 O3
• SMILES: O=C(N1CCCC1)[C@](NC)(c1ccc(N(=O)=O)cc1)Cc1ccccc1
• Title of publication: Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles.
• Authors of publication: Gonçalves, Carlos R; Lemmerer, Miran; Teskey, Christopher J.; Adler, Pauline; Kaiser, Daniel; Maryasin, Boris; González, Leticia; Maulide, Nuno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 46
• Pages of publication: 18437 - 18443
• a: 6.3111 ± 0.0004 Å
• b: 9.3707 ± 0.0005 Å
• c: 30.764 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No