Information card for entry 4513657

Structure parameters

• Formula: C29 H27 N O6 S
• Calculated formula: C29 H27 N O6 S
• SMILES: c1(ccccc1)[C@]1(C(=O)Oc2c([C@H]1C(=O)OCC)c1ccccc1n2S(=O)(=O)c1ccc(cc1)C)CC
• 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: 12.1813 ± 0.0006 Å
• b: 12.9222 ± 0.0005 Å
• c: 16.9425 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2666.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No