Information card for entry 1518345

Structure parameters

• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: N1([C@]2(O)C(=O)N([C@H](C1=O)C[C@H]2C(=O)OC)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: 12.14306 ± 0.00017 Å
• b: 6.28576 ± 0.00007 Å
• c: 13.0165 ± 0.0002 Å
• α: 90°
• β: 108.566 ± 0.0017°
• γ: 90°
• Cell volume: 941.82 ± 0.02 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No