Information card for entry 7159550

Structure parameters

• Formula: C29 H26 N4 O6
• Calculated formula: C29 H26 N4 O6
• SMILES: O1C(=C(C#N)C(c2c(c(n(OCc3ccccc3)c12)c1ccccc1)C#N)(C(=O)OCC)CC(=O)OCC)N
• Title of publication: A concise approach to 2-pyrrolin-5-one scaffold construction from α-halohydroxamates and β-keto compounds.
• Authors of publication: Lan, Wenjie; Yu, Xuan; Li, Mengzhu; Lei, Rongchao; Qin, Zhaohai; Fu, Bin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 37
• Pages of publication: 7535 - 7540
• a: 8.3944 ± 0.0005 Å
• b: 10.9479 ± 0.0008 Å
• c: 15.5175 ± 0.0009 Å
• α: 76.896 ± 0.006°
• β: 86.581 ± 0.005°
• γ: 70.851 ± 0.006°
• Cell volume: 1311.92 ± 0.16 ų
• Cell temperature: 118.25 ± 0.1 K
• Ambient diffraction temperature: 118.25 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No