Information card for entry 7158283

Structure parameters

• Formula: C17 H17 Br O
• Calculated formula: C17 H17 Br O
• SMILES: Brc1ccc(/C=C/Cc2c(O)ccc(c2)CC)cc1
• Title of publication: [Pd]-Catalyzed <i>para</i>-selective allylation of phenols: access to 4-[(<i>E</i>)-3-aryl/alkylprop-2-enyl]phenols.
• Authors of publication: Chinnabattigalla, Sreenivasulu; Choudhury, Aditya; Gedu, Satyanarayana
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 38
• Pages of publication: 8259 - 8263
• a: 8.2775 ± 0.0007 Å
• b: 5.2464 ± 0.0005 Å
• c: 17.4065 ± 0.0011 Å
• α: 90°
• β: 92.906 ± 0.007°
• γ: 90°
• Cell volume: 754.94 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No