Information card for entry 7155457

Structure parameters

• Formula: C H Cl N O
• Calculated formula: C3.29412 Cl0.235294 N0.235294 O0.705882
• SMILES: Clc1c(OC(=O)Nc2ccc(OC)cc2)cccc1
• 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: 9.5682 ± 0.001 Å
• b: 9.6574 ± 0.001 Å
• c: 14.765 ± 0.0015 Å
• α: 88.829 ± 0.002°
• β: 86.829 ± 0.002°
• γ: 76.122 ± 0.002°
• Cell volume: 1322.5 ± 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: 0.1771
• Residual factor for significantly intense reflections: 0.1424
• Weighted residual factors for significantly intense reflections: 0.3505
• Weighted residual factors for all reflections included in the refinement: 0.3979
• Goodness-of-fit parameter for all reflections included in the refinement: 2.407
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No