Information card for entry 1546164

Structure parameters

• Formula: C17 H24 O3
• Calculated formula: C17 H24 O3
• SMILES: O[C@H]1[C@H]([C@H](CCC1)CCc1ccccc1)C(=O)OCC
• Title of publication: Asymmetric Hydrogenation of Tetrasubstituted Cyclic Enones to Chiral Cycloalkanols with Three Contiguous Stereocenters.
• Authors of publication: Liu, Yun-Ting; Chen, Ji-Qiang; Li, Lin-Ping; Shao, Xin-Yang; Xie, Jian-Hua; Zhou, Qi-Lin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3231 - 3234
• a: 10.927 ± 0.002 Å
• b: 5.4369 ± 0.0014 Å
• c: 13.378 ± 0.002 Å
• α: 90°
• β: 100.686 ± 0.004°
• γ: 90°
• Cell volume: 781 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0325
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No