Information card for entry 7159845

Structure parameters

• Formula: C30 H28 Br N3 O2
• Calculated formula: C30 H28 Br N3 O2
• SMILES: N1([C@H]([C@@H]([C@@H](C1=O)c1ccc(Br)cc1)C(=O)Nc1cccc2cccnc12)c1ccccc1)C(C)(C)C.N1([C@@H]([C@H]([C@H](C1=O)c1ccc(Br)cc1)C(=O)Nc1cccc2cccnc12)c1ccccc1)C(C)(C)C
• Title of publication: Identification of BACE-1 inhibitors through directed C(sp³)-H activation on 5-oxo-pyrrolidine-3-carboxylic acid derivatives.
• Authors of publication: Baldini, Lorenzo; Lenci, Elena; Faggi, Cristina; Trabocchi, Andrea
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 2754 - 2763
• a: 9.6503 ± 0.0002 Å
• b: 12.2687 ± 0.0002 Å
• c: 22.1064 ± 0.0004 Å
• α: 81.658 ± 0.001°
• β: 84.899 ± 0.001°
• γ: 77.132 ± 0.001°
• Cell volume: 2520.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No