Information card for entry 4024568

Structure parameters

• Formula: C17 H24 N2 O6
• Calculated formula: C17 H24 N2 O6
• SMILES: C1(=O)[C@@H]2CCCN2C(=O)[C@H]2C[C@H]([C@H](C(=O)OC(C)(C)C)N12)C(=O)OC
• Title of publication: Synthesis of Proline-Based Diketopiperazine Scaffolds
• Authors of publication: N. Deppermann; A. H. G. P. Prenzel; A. Beitat; W. Maison
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4267 - 4271
• a: 9.1263 ± 0.0007 Å
• b: 11.538 ± 0.001 Å
• c: 16.9865 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.7 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No