Information card for entry 1545055

Structure parameters

• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: O(c1ccc(C[C@@H]2NC(=O)N(OC2=O)C)cc1)Cc1ccccc1
• Title of publication: A General Approach to the Aza-Diketomorpholine Scaffold
• Authors of publication: Berthet, Mathéo; Legrand, Baptiste; Martinez, Jean; Parrot, Isabelle
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 15.1202 ± 0.0007 Å
• b: 5.6812 ± 0.0003 Å
• c: 19.0459 ± 0.0008 Å
• α: 90°
• β: 97.578 ± 0.004°
• γ: 90°
• Cell volume: 1621.77 ± 0.13 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0635
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0953
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No