Information card for entry 7063393

Structure parameters

• Formula: C28 H25 Br O3
• Calculated formula: C28 H25 Br O3
• Title of publication: DABCO-catalyzed mono- and bisallylation of β,γ-unsaturated ketones with Morita-Baylis-Hillman carbonates
• Authors of publication: Yue, Guizhou; Du, Biao; Wang, Qiumi; Cheng, Silu; Ma, Lan; Lu, Cuifen; Feng, Juhua; Hu, Haipeng; Li, Sicheng; He, Qiao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 10.9368 ± 0.0003 Å
• b: 21.6415 ± 0.0006 Å
• c: 10.4253 ± 0.0003 Å
• α: 90°
• β: 98.771 ± 0.001°
• γ: 90°
• Cell volume: 2438.69 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No