Information card for entry 7157851

Structure parameters

• Formula: C25 H21 Br O4
• Calculated formula: C25 H21 Br O4
• Title of publication: Highly enantioselective one-pot sequential synthesis of valerolactones and pyrazolones bearing all-carbon quaternary stereocentres.
• Authors of publication: Xu, Yan-Li; Qin, Zhou-Zhou; Wang, Yu-Xia; Zhao, Peng-Fei; Li, Hong-Feng; Du, Zhi-Hong; Da, Chao-Shan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1610 - 1615
• a: 10.0294 ± 0.0004 Å
• b: 10.8154 ± 0.0006 Å
• c: 19.2909 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.52 ± 0.17 ų
• Cell temperature: 292.9 ± 0.1 K
• Ambient diffraction temperature: 292.9 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No