Information card for entry 1558134

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: [C@]12([C@H](O1)c1ccccc1)CCCC[C@@H]2O
• Title of publication: Correction to Stereodivergent Access to Enantioenriched Epoxy Alcohols with Three Stereogenic Centers via Ruthenium-Catalyzed Transfer Hydrogenation
• Authors of publication: Zhao, Zhifei; Bagdi, Prasanta Ray; Yang, Shuang; Liu, Jinggong; Cotman, Andrej Emanuel; Xu, Weici; Fang, Xinqiang
• Journal of publication: Organic Letters
• Year of publication: 2020
• a: 5.5579 ± 0.0002 Å
• b: 7.7831 ± 0.0002 Å
• c: 25.2947 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1094.19 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0322
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No