Information card for entry 1546594

Structure parameters

• Formula: C25 H24 N2 O2 S
• Calculated formula: C25 H24 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@H](C=C)N2[C@H]1c1c(CC2)cccc1
• Title of publication: Hydrogen Bond Direction Enables Palladium-Catalyzed Branch- and Enantioselective Allylic Aminations and Beyond.
• Authors of publication: Wang, Ya-Ni; Wang, Bao-Cheng; Zhang, Mao-Mao; Gao, Xiao-Wen; Li, Tian-Ren; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4094 - 4097
• a: 8.6843 ± 0.0001 Å
• b: 14.2721 ± 0.0002 Å
• c: 17.1469 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.24 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No