Information card for entry 4513656

Structure parameters

• Formula: C29 H27 N O6 S
• Calculated formula: C29 H27 N O6 S
• SMILES: c12ccccc1c1[C@@H]([C@](C(=O)Oc1n2S(=O)(=O)c1ccc(cc1)C)(c1ccccc1)CC)C(=O)OCC
• Title of publication: Ligand Control of Diastereodivergency in Asymmetric Inverse Electron Demand Diels‒Alder Reaction
• Authors of publication: Hao, Xiaoyu; Lin, Lili; Tan, Fei; Yin, Chengkai; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 6052
• a: 27.301 ± 0.0018 Å
• b: 8.7461 ± 0.0005 Å
• c: 10.8469 ± 0.0007 Å
• α: 90°
• β: 96.239 ± 0.007°
• γ: 90°
• Cell volume: 2574.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No