Information card for entry 7128989

Structure parameters

• Formula: C16 H13 N O S
• Calculated formula: C16 H13 N O S
• SMILES: S(C1=C(N)C(=O)c2c1cccc2)c1ccc(cc1)C
• Title of publication: Cu-catalyzed coupling of indanone oxime acetates with thiols to 2,3-difunctionalized indenones.
• Authors of publication: Fu, Yuanyuan; Zhao, Xueyan; Chen, Dengfeng; Luo, Jinyue; Huang, Shenlin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 82
• Pages of publication: 10719 - 10722
• a: 29.5276 ± 0.0011 Å
• b: 29.5276 ± 0.0011 Å
• c: 6.0515 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5276.2 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No