Information card for entry 4037567

Structure parameters

• Formula: C20.5 H17.5 Cl1.5 N O5
• Calculated formula: C20.5 H17.5 Cl1.5 N O5
• SMILES: c12ccccc1N/C(=C1\C(=O)OC(C)(C)OC1=O)C2(c1ccccc1)O.C(Cl)(Cl)Cl
• Title of publication: Silver-Catalyzed Nucleophilic Addition of β-Dicarbonyls to Isocyano Group: Facile Access to Indolin-3-ol Derivatives.
• Authors of publication: Hu, Zhongyan; Zhang, Lingjuan; Li, Juanjuan; Yang, Wenhui; Wei, Qianwen; Xu, Xianxiu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1563 - 1569
• a: 11.156 ± 0.0006 Å
• b: 13.669 ± 0.0007 Å
• c: 15.093 ± 0.0008 Å
• α: 106.191 ± 0.002°
• β: 100.862 ± 0.002°
• γ: 108.089 ± 0.002°
• Cell volume: 2003.41 ± 0.19 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: 0.1142
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No