Information card for entry 4515626

Structure parameters

• Formula: C16 H20 O
• Calculated formula: C16 H20 O
• SMILES: O=C1CCCC[C@H]1[C@](C)(C=C)c1ccccc1.O=C1CCCC[C@@H]1[C@@](C)(C=C)c1ccccc1
• Title of publication: Pd-Catalyzed Allylic Alkylation of gem-Alkyl,Aryl-Disubstituted Allyl Reagents with Ketones: Diastereoselective Construction of Vicinal Tertiary and Quaternary Carbon Centers
• Authors of publication: Yu, Fei-Le; Bai, Da-Chang; Liu, Xiu-Yan; Jiang, Yang-Jie; Ding, Chang-Hua; Hou, Xue-Long
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3317
• a: 8.6633 ± 0.0009 Å
• b: 8.4114 ± 0.0009 Å
• c: 17.9313 ± 0.0019 Å
• α: 90°
• β: 99.6888 ± 0.0018°
• γ: 90°
• Cell volume: 1288 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No