Information card for entry 4514735

Structure parameters

• Formula: C17 H14 Cl N O4
• Calculated formula: C17 H14 Cl N O4
• SMILES: Clc1cc2c(C[C@H]3O[C@@H](C)[C@@H](O)C=C3)c(c(=O)oc2cc1)C#N
• Title of publication: Palladium-Catalyzed Stereospecific C-Glycosylation of Glycals with Vinylogous Acceptors
• Authors of publication: Dai, Yuanwei; Tian, Baotong; Chen, Huan; Zhang, Qiang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 2909
• a: 7.7672 ± 0.0008 Å
• b: 8.6398 ± 0.0009 Å
• c: 22.845 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No