Information card for entry 7206036

Structure parameters

• Formula: C12 H18 N2 O2
• Calculated formula: C12 H18 N2 O2
• SMILES: C1(=O)N2[C@@H](C(=O)N3[C@H]1CCCC3)CCCC2
• Title of publication: Cyclic dipeptides: catalyst/promoter-free, rapid and environmentally benign cyclization of free amino acids
• Authors of publication: Nonappa,; Ahonen, Kari; Lahtinen, Manu; Kolehmainen, Erkki
• Journal of publication: Green Chemistry
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1203
• a: 6.0475 ± 0.0007 Å
• b: 7.8473 ± 0.001 Å
• c: 11.2904 ± 0.0012 Å
• α: 90°
• β: 97.541 ± 0.007°
• γ: 90°
• Cell volume: 531.17 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No