Information card for entry 7206035

Structure parameters

• Formula: C7 H10 N2 O2
• Calculated formula: C7 H10 N2 O2
• SMILES: C1(=O)CNC(=O)[C@@H]2CCCN12
• 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: 5.8353 ± 0.0003 Å
• b: 9.651 ± 0.0006 Å
• c: 12.8178 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 721.85 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No