Information card for entry 4519293

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: OC[C@H](Oc1c(ccc(c1)C)C)CCO
• Title of publication: Enantioselective Hydrogenation toward Chiral 3-Aryloxy Tetrahydrofurans Enabled by Spiro Ir-PNN Catalysts Containing an Unusual 5-Substituted Chiral Oxazoline Unit
• Authors of publication: Gu, Xue-Song; Xiong, Ying; Yang, Fan; Yu, Na; Yan, Pu-Cha; Xie, Jian-Hua; Zhou, Qi-Lin
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2206 - 2211
• a: 4.6204 ± 0.0001 Å
• b: 7.0144 ± 0.0001 Å
• c: 36.1467 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1171.49 ± 0.03 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 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: 0.0325
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No