Information card for entry 7060693

Structure parameters

• Formula: C28 H27 N O3 S
• Calculated formula: C28 H27 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C1=C(C(=C(N(C1)C(=O)C)c1ccccc1)CC)c1ccccc1
• Title of publication: Sulfonyl radical-induced regioselective cyclization of 3-aza-1,5-enynes with sulfonyl chlorides to produce 1,2-dihydropyridines by copper catalysis
• Authors of publication: Ding, Ran; Fu, Jian-Ming; Tian, Hai-Yu; Chen, Nian-Shou; Liu, Lei; Guo, Yu; Wang, Pei-Long
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 11030 - 11034
• a: 9.9944 ± 0.0011 Å
• b: 16.6828 ± 0.0018 Å
• c: 16.8624 ± 0.0018 Å
• α: 117.285 ± 0.003°
• β: 92.754 ± 0.004°
• γ: 90.642 ± 0.004°
• Cell volume: 2494.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No