Information card for entry 1545954

Structure parameters

• Formula: C27 H24 F3 N O3 S
• Calculated formula: C27 H24 F3 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C=C1c1ccc(cc1)c1ccccc1)C(F)(F)F)C(=O)C)c1ccc(cc1)C
• Title of publication: Functionalized Tetrahydropyridines by Enantioselective Phosphine-Catalyzed Aza-[4 + 2] Cycloaddition of N-Sulfonyl-1-aza-1,3-dienes with Vinyl Ketones.
• Authors of publication: Wang, Huamin; Zhou, Wei; Tao, Mengna; Hu, Anjing; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1710 - 1713
• a: 5.3333 ± 0.0004 Å
• b: 19.6192 ± 0.0016 Å
• c: 23.4352 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No