Information card for entry 1554994

Structure parameters

• Common name: CG0201
• Formula: C28 H23 N3 O4 S
• Calculated formula: C28 H23 N3 O4 S
• SMILES: S(=O)(=O)(N1[C@H](C(=C[C@H]1c1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](C(=C[C@@H]1c1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1)c1ccc(C)cc1
• Title of publication: Phosphine-Catalyzed Aza-MBH Reactions of Vinylpyridines: Efficient and Rapid Access to 2,3,5-Triarylsubstituted 3-Pyrrolines.
• Authors of publication: Chen, Jing; Li, Jianjun; Wang, Jiazhe; Li, Hao; Wang, Wei; Guo, Yuewei
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2214 - 2217
• a: 12.8623 ± 0.0002 Å
• b: 11.3355 ± 0.0002 Å
• c: 16.9579 ± 0.0003 Å
• α: 90°
• β: 94.493 ± 0.001°
• γ: 90°
• Cell volume: 2464.87 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No