Information card for entry 4038048

Structure parameters

• Formula: C15 H17 N3 O4
• Calculated formula: C15 H17 N3 O4
• SMILES: c1ccccc1COC(=O)CNC(=O)[C@@H]1C/C=N/N1C(=O)C
• Title of publication: δ-Azaproline and its oxidized variants.
• Authors of publication: Elbatrawi, Yassin M.; Pedretty, Kyle P.; Giddings, Nicole; Woodcock, H. Lee; Del Valle, Juan R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.2123 ± 0.0005 Å
• b: 24.8626 ± 0.001 Å
• c: 4.7975 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.66 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No