Information card for entry 4128352

Structure parameters

• Formula: C15 H19 Br O2
• Calculated formula: C15 H19 Br O2
• SMILES: Brc1cc(C)c(c(c1)C)/C=C/C(=O)OC(C)(C)C
• Title of publication: Modular Dual-Tasked C-H Methylation via the Catellani Strategy.
• Authors of publication: Gao, Qianwen; Shang, Yong; Song, Fuzhen; Ye, Jinxiang; Liu, Ze-Shui; Li, Lisha; Cheng, Hong-Gang; Zhou, Qianghui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15986 - 15993
• a: 13.615 ± 0.002 Å
• b: 5.6025 ± 0.0007 Å
• c: 20.277 ± 0.003 Å
• α: 90°
• β: 104.195 ± 0.005°
• γ: 90°
• Cell volume: 1499.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No