Information card for entry 7158784

Structure parameters

• Formula: C12 H12 Br N3 O
• Calculated formula: C12 H12 Br N3 O
• SMILES: Brc1ccc(cc1)/C(=C/Cn1ncnc1)CO
• Title of publication: Pd-Catalyzed regio- and stereoselective allylic substitution of vinylethylene carbonates with 1,2,4-triazoles
• Authors of publication: Khan, Sardaraz; Shah, Babar Hussain; Zhao, Can; Zhang, Yong Jian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 4.7996 ± 0.0013 Å
• b: 9.8909 ± 0.0015 Å
• c: 26.029 ± 0.004 Å
• α: 90°
• β: 92.99 ± 0.02°
• γ: 90°
• Cell volume: 1234 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No