Information card for entry 7129105

Structure parameters

• Common name: RR-626-F1_200K
• Formula: C12 H13 Br O3
• Calculated formula: C12 H13 Br O3
• SMILES: Brc1ccc([C@]2(CCCC(=O)O2)CO)cc1
• Title of publication: Enantioselective vinylogous Mukaiyama aldol reaction of α-ketoesters under bifunctional organocatalysis.
• Authors of publication: Del Río-Rodríguez, Roberto; Laina-Martín, Víctor; Fernández-Salas, Jose A; Alemán, José
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 88
• Pages of publication: 11665 - 11668
• a: 8.3815 ± 0.0002 Å
• b: 7.1324 ± 0.0001 Å
• c: 10.0251 ± 0.0002 Å
• α: 90°
• β: 103.832 ± 0.001°
• γ: 90°
• Cell volume: 581.92 ± 0.02 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0195
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No