Information card for entry 1572777

Structure parameters

• Formula: C16 H13 Br Cl N O2
• Calculated formula: C16 H13 Br Cl N O2
• SMILES: Br[C@@]1(Cl)C(=O)N(OCc2ccccc2)[C@@H]1c1ccccc1.Br[C@]1(Cl)C(=O)N(OCc2ccccc2)[C@H]1c1ccccc1
• Title of publication: Forging structural complexity: diastereoselective synthesis of densely substituted β-lactams with dual functional handles for enhanced core modifications.
• Authors of publication: Rodriguez Treviño, Agustin M; Loch-Temzelides, Pierre; Pandiri, Sanjay; Kirkland, Justin K.; Davenport, Michael T.; Aguinaga, Ulises; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 14668 - 14676
• a: 9.915 ± 0.003 Å
• b: 17.251 ± 0.006 Å
• c: 10.682 ± 0.003 Å
• α: 90°
• β: 115.375 ± 0.005°
• γ: 90°
• Cell volume: 1650.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No