Information card for entry 7117379

Structure parameters

• Chemical name: (S,S)-PhCOCH(COCH3)CH(Ph)CHCH2
• Formula: C19 H18 O2
• Calculated formula: C19 H18 O2
• SMILES: O=C([C@@H](C(=O)c1ccccc1)[C@H](C=C)c1ccccc1)C
• Title of publication: Enantio- and diastereoselective asymmetric allylic alkylation catalyzed by a planar-chiral cyclopentadienyl ruthenium complex
• Authors of publication: Naoya Kanbayashi; Kazuki Hosoda; Masanori Kato; Koichiro Takii; Taka-aki Okamura; Kiyotaka Onitsuka
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10895
• a: 9.8399 ± 0.0006 Å
• b: 7.9143 ± 0.0005 Å
• c: 10.7479 ± 0.0008 Å
• α: 90°
• β: 112.006 ± 0.008°
• γ: 90°
• Cell volume: 776.02 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.044
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No