Information card for entry 7132857

Structure parameters

• Formula: C17 H18 O
• Calculated formula: C17 H18 O
• SMILES: O[C@H]1[C@H](CCc2ccccc12)Cc1ccccc1
• Title of publication: Ru-catalyzed asymmetric hydrogenation of α,β-unsaturated ketones <i>via</i> a hydrogenation/isomerization cascade.
• Authors of publication: Wang, Kun; Niu, Saisai; Tang, Weijun; Xue, Dong; Xiao, Jianliang; Li, Hongfeng; Wang, Chao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4338 - 4341
• a: 11.5667 ± 0.0013 Å
• b: 5.2499 ± 0.0006 Å
• c: 12.1291 ± 0.0014 Å
• α: 90°
• β: 117.369 ± 0.003°
• γ: 90°
• Cell volume: 654.08 ± 0.13 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 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: 0.0633
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No