Information card for entry 1518342

Structure parameters

• Chemical name: 1,4-dibenzyl-6-(3-(2-bromophenyl)-3-oxo-1-phenylpropyl)piperazine-2,3,5-trione
• Formula: C33 H27 Br N2 O4
• Calculated formula: C33 H27 Br N2 O4
• SMILES: N1(C(=O)C(=O)N(C(=O)[C@@H]1[C@@H](CC(=O)c1c(Br)cccc1)c1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Highly enantioselective access to diketopiperazines via cinchona alkaloid catalyzed Michael additions
• Authors of publication: Cabanillas, Alejandro; Davies, Christopher D.; Male, Louise; Simpkins, Nigel S.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1350
• a: 9.7143 ± 0.0001 Å
• b: 22.5934 ± 0.0001 Å
• c: 12.6641 ± 0.0001 Å
• α: 90°
• β: 106.703 ± 0.001°
• γ: 90°
• Cell volume: 2662.23 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No