Information card for entry 4517496

Structure parameters

• Formula: C39 H54 O5
• Calculated formula: C39 H54 O5
• SMILES: O(C)c1ccc(cc1)C(=O)[C@@]1(C[C@H]2C3=CC(=O)[C@@H]4[C@]5(CC[C@H](OC(=O)C)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C)C)C)(C)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: 12.2802 ± 0.0006 Å
• b: 7.2838 ± 0.0004 Å
• c: 37.4807 ± 0.0017 Å
• α: 90°
• β: 90.803 ± 0.004°
• γ: 90°
• Cell volume: 3352.2 ± 0.3 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No