Information card for entry 7206034

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: C1(=O)[C@@H]2Cc3c(cccc3)N2C(=O)[C@@H]2Cc3c(cccc3)N12.C1(=O)[C@H]2Cc3c(cccc3)N2C(=O)[C@H]2Cc3c(cccc3)N12
• 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: 10.5612 ± 0.0014 Å
• b: 8.4166 ± 0.0005 Å
• c: 15.8706 ± 0.0019 Å
• α: 90°
• β: 107.86 ± 0.004°
• γ: 90°
• Cell volume: 1342.7 ± 0.3 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: 0.1714
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No