Information card for entry 1542724

Structure parameters

• Formula: C16 H18 N4 O3 S
• Calculated formula: C16 H18 N4 O3 S
• SMILES: S(=O)(=O)(N[C@@H]([C@@H](N=N#N)c1ccccc1)CO)c1ccc(cc1)C
• Title of publication: Phosphine Oxide-Sc(OTf)3 Catalyzed Highly Regio- and Enantioselective Bromoaminocyclization of (E)-Cinnamyl Tosylcarbamates. An Approach to a Class of Synthetically Versatile Functionalized Molecules.
• Authors of publication: Pan, Hongjie; Huang, Hu; Liu, Weigang; Tian, Hua; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 896
• a: 5.4849 ± 0.0014 Å
• b: 12.639 ± 0.003 Å
• c: 24.563 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.8 ± 0.8 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 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: 0.0493
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No