Information card for entry 4514767

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O1[C@H](/C=C/c2ccccc2)[C@@H]2C(=O)CC[C@H]1C2
• Title of publication: Pd-Catalyzed Intramolecular α-Allylic Alkylation of Ketones with Alkynes: Rapid and Stereodivergent Construction of [3.2.1] Bicycles
• Authors of publication: Zheng, Pengfei; Wang, Chengpeng; Chen, Ying-Chun; Dong, Guangbin
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5515
• a: 5.6039 ± 0.0007 Å
• b: 10.7509 ± 0.0013 Å
• c: 19.196 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1156.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No