Information card for entry 7151379

Structure parameters

• Formula: C15 H16 N2 O4
• Calculated formula: C15 H16 N2 O4
• SMILES: O1N2[C@](C=C1C(=O)OC)(C(=O)NC[C@H]2C)c1ccccc1.O1N2[C@@](C=C1C(=O)OC)(C(=O)NC[C@@H]2C)c1ccccc1
• Title of publication: α-Keto amides as precursors to heterocycles—generation and cycloaddition reactions of piperazin-5-one nitrones
• Authors of publication: Heaney, Frances; Fenlon, Julie; McArdle, Patrick; Cunningham, Desmond
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1122
• a: 8.4604 ± 0.0016 Å
• b: 19.74 ± 0.002 Å
• c: 16.8 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2805.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No