Information card for entry 7158003

Structure parameters

• Formula: C11 H11 Br Cl N O
• Calculated formula: C11 H11 Br Cl N O
• Title of publication: NHC-catalyzed Truce-Smiles rearrangement of <i>N</i>-aryl methacrylamides for the synthesis of <i>trans</i>-cinnamides.
• Authors of publication: Hu, Yuanyuan; Wang, Zhen; Luo, Honggen; Jin, Hongwei; Liu, Yunkui; Zhou, Bingwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3834 - 3837
• a: 9.7336 ± 0.0005 Å
• b: 9.4426 ± 0.0005 Å
• c: 12.9051 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1186.11 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No