Information card for entry 1518344

Structure parameters

• Chemical name: 1,4-dibenzyl-6-(2-(2-methyl-1,3-dioxolan-2-yl)ethyl)piperazine-2,3,5-trione
• Formula: C24 H26 N2 O5
• Calculated formula: C24 H26 N2 O5
• SMILES: N1(C(=O)C(=O)N(C(=O)[C@@H]1CCC1(OCCO1)C)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: 6.25441 ± 0.00012 Å
• b: 12.592 ± 0.0002 Å
• c: 13.61853 ± 0.00018 Å
• α: 100.755 ± 0.0012°
• β: 92.7028 ± 0.0013°
• γ: 95.0674 ± 0.0014°
• Cell volume: 1047.35 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No