Information card for entry 7155458

Structure parameters

• Formula: C7.5 H7 Cl0.5 N0.5 O1.5
• Calculated formula: C15 Cl N O3
• SMILES: Clc1ccc(cc1)COC(=O)Nc1ccc(OC)cc1
• Title of publication: Silver-mediated radical coupling reaction of isocyanides and alcohols/phenols in the presence of water: unprecedented hydration and radical coupling reaction sequence.
• Authors of publication: Zhang, Lin; Xiao, Pin; Guan, Xiaoxue; Huang, Zhouliang; Zhang, Jingping; Bi, Xihe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1580 - 1583
• a: 5.407 Å
• b: 7.782 Å
• c: 16.311 Å
• α: 96.51°
• β: 95.82°
• γ: 90.74°
• Cell volume: 678.175 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: 0.1285
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.3289
• Weighted residual factors for all reflections included in the refinement: 0.3514
• Goodness-of-fit parameter for all reflections included in the refinement: 2.536
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No