Information card for entry 7159578

Structure parameters

• Formula: C17 H16 Br N O6
• Calculated formula: C17 H16 Br N O6
• SMILES: Brc1ccccc1C#CC(C(=C)C(=O)OC)(C(=O)OCC)CN(=O)=O
• Title of publication: Organocatalytic allylic alkylation of alkyne-substituted MBH carbonates: access to quaternary carbon-containing 1,4-enynes.
• Authors of publication: Li, Yu; Wang, Mei; Ma, Rongrong; Niu, Rui; Wang, Haodong; Zhang, Yantu; Lin, Jun-Bing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 41
• Pages of publication: 8263 - 8266
• a: 9.22 ± 0.003 Å
• b: 27.478 ± 0.009 Å
• c: 8.339 ± 0.003 Å
• α: 90°
• β: 118.518 ± 0.011°
• γ: 90°
• Cell volume: 1856.3 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No