Information card for entry 4514096

Structure parameters

• Formula: C12 H10 O5
• Calculated formula: C12 H10 O5
• SMILES: O1[C@@]([C@H]2O[C@@H]2C(=O)c2ccoc2)(C=CC1=O)C
• Title of publication: Highly Efficient Asymmetric Synthesis of Chiral γ-Alkenyl Butenolides Catalyzed by Chiral N,N′-Dioxide‒Scandium(III) Complexes
• Authors of publication: Ji, Jie; Lin, Lili; Tang, Qiong; Kang, Tengfei; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3763
• a: 5.9658 ± 0.0002 Å
• b: 6.8587 ± 0.0003 Å
• c: 26.877 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.74 ± 0.07 ų
• Cell temperature: 293.52 ± 0.1 K
• Ambient diffraction temperature: 293.52 ± 0.1 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: 0.0529
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No