Information card for entry 7124692

Structure parameters

• Formula: C H N O S
• Calculated formula: C2.92308 H3.07692 N0.153846 O0.923077 S0.153846
• Title of publication: Decarboxylative Csp(3)-Csp(3) coupling for benzylation of unstable ketone enolates: synthesis of p-(acylethyl)phenols.
• Authors of publication: Wang, Sasa; Chen, Xinzheng; Ao, Qiaoqiao; Wang, Huifei; Zhai, Hongbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 60
• Pages of publication: 9454 - 9457
• a: 15.924 ± 0.005 Å
• b: 8.289 ± 0.002 Å
• c: 15.498 ± 0.006 Å
• α: 90°
• β: 99.13 ± 0.006°
• γ: 90°
• Cell volume: 2019.7 ± 1.1 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 5
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2216
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No