Information card for entry 1547070

Structure parameters

• Formula: C21 H14 N2 O3 S
• Calculated formula: C21 H14 N2 O3 S
• SMILES: s1c(C(=O)Oc2cccc3cccc(NC(=O)c4ncccc4)c23)ccc1
• Title of publication: Co(II)-Catalyzed Regioselective Cross-Dehydrogenative Coupling of Aryl C-H Bonds with Carboxylic Acids.
• Authors of publication: Lan, Jianyong; Xie, Haisheng; Lu, Xiaoxia; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4279 - 4282
• a: 8.6027 ± 0.0008 Å
• b: 14.6659 ± 0.0009 Å
• c: 14.8286 ± 0.0009 Å
• α: 82.014 ± 0.005°
• β: 77.654 ± 0.006°
• γ: 76.926 ± 0.006°
• Cell volume: 1772.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2585
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No