Information card for entry 1546595

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: c1ccc(c2c1[C@@H]([C@H](C(C)(C)O)O2)O)OC
• Title of publication: Ruthenium-Catalyzed Synthesis of <i>cis</i> -2,3-Dihydrobenzofuran-3-ols by Aqueous Transfer Hydrogenation via Dynamic Kinetic Resolution
• Authors of publication: Fang, Lizhen; Liu, Saisai; Han, Lili; Li, Huanhuan; Zhao, Fangfei
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1217 - 1219
• a: 5.8336 ± 0.0004 Å
• b: 8.0111 ± 0.0006 Å
• c: 25.951 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.78 ± 0.15 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: 0.0362
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No