Information card for entry 7154267

Structure parameters

• Common name: 5o
• Chemical name: 5o
• Formula: C27 H29 N O2 S
• Calculated formula: C27 H29 N O2 S
• SMILES: S(=O)(=O)(N1CC(CC1CC=C)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C
• Title of publication: P-stereogenic PNP pincer-Pd catalyzed intramolecular hydroamination of amino-1,3-dienes.
• Authors of publication: Yang, Zehua; Xia, Chao; Liu, Delong; Liu, Yangang; Sugiya, Masashi; Imamoto, Tsuneo; Zhang, Wanbin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2694 - 2702
• a: 10.9708 ± 0.0004 Å
• b: 8.8036 ± 0.0003 Å
• c: 11.9111 ± 0.0005 Å
• α: 90°
• β: 101.686 ± 0.004°
• γ: 90°
• Cell volume: 1126.56 ± 0.08 ų
• Cell temperature: 171.4 K
• Ambient diffraction temperature: 171.4 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No