Information card for entry 4515726

Structure parameters

• Chemical name: yjs-zlq-1
• Formula: C23 H24 N2 O2
• Calculated formula: C23 H24 N2 O2
• SMILES: O(c1c(c2c(C(=O)NC(C)(C)C)cccc2)cccc1C)c1ncccc1
• Title of publication: Experimental and Theoretical Studies on Ru(II)-Catalyzed Oxidative C‒H/C‒H Coupling of Phenols with Aromatic Amides Using Air as Oxidant: Scope, Synthetic Applications, and Mechanistic Insights
• Authors of publication: Zhang, Luoqiang; Zhu, Lei; Zhang, Yuming; Yang, Yudong; Wu, Yimin; Ma, Weixin; Lan, Yu; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8324
• a: 8.295 ± 0.007 Å
• b: 11.086 ± 0.01 Å
• c: 21.615 ± 0.016 Å
• α: 90°
• β: 93.5 ± 0.08°
• γ: 90°
• Cell volume: 1984 ± 3 ų
• Cell temperature: 295.28 ± 0.11 K
• Ambient diffraction temperature: 295.28 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No