Information card for entry 4517497

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: o1ccc(c1)C(=O)C[C@H]1[C@](OC(=O)C)(CC[C@H]2C(CCC[C@]12C)(C)C)C
• Title of publication: Nickel-Catalyzed Direct Acylation of Aryl and Alkyl Bromides with Acylimidazoles
• Authors of publication: Zhuo, Junming; Zhang, Yong; Li, Zijian; Li, Chao
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 3895 - 3903
• a: 5.9236 ± 0.0012 Å
• b: 13.586 ± 0.003 Å
• c: 12.496 ± 0.003 Å
• α: 90°
• β: 100.7 ± 0.03°
• γ: 90°
• Cell volume: 988.2 ± 0.4 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No