Information card for entry 4034798

Structure parameters

• Formula: C16 H13 N O2 S
• Calculated formula: C16 H13 N O2 S
• SMILES: s1c(C(=O)CCCC(=O)c2ccc(C#N)cc2)ccc1
• Title of publication: Intermolecular Oxidative Radical Addition to Aromatic Aldehydes: Direct Access to 1,4- and 1,5-Diketones via Silver-Catalyzed Ring-Opening Acylation of Cyclopropanols and Cyclobutanols.
• Authors of publication: Che, Chao; Qian, Zhaosheng; Wu, Mingchang; Zhao, Ying; Zhu, Gangguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5665 - 5673
• a: 14.755 ± 0.002 Å
• b: 6.0419 ± 0.0007 Å
• c: 16.653 ± 0.002 Å
• α: 90°
• β: 105.827 ± 0.01°
• γ: 90°
• Cell volume: 1428.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No