Information card for entry 7159549

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: O(N1C(=C(CC1=O)C#N)c1ccccc1)Cc1ccccc1
• 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: 11.5249 ± 0.0009 Å
• b: 11.4884 ± 0.001 Å
• c: 22.947 ± 0.003 Å
• α: 90°
• β: 98.346 ± 0.008°
• γ: 90°
• Cell volume: 3006.1 ± 0.5 ų
• Cell temperature: 114.85 ± 0.1 K
• Ambient diffraction temperature: 114.85 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No