Information card for entry 1547679

Structure parameters

• Common name: SK-V-211-2 major
• Formula: C31 H35 N O6
• Calculated formula: C31 H35 N O6
• SMILES: O=C1N(OC)[C@@H]2[C@@](CCC[C@H]2C#CC#Cc2ccccc2)(C1)c1ccc(OC)c(OC)c1.O=C(OCC)C.O=C1N(OC)[C@H]2[C@](CCC[C@@H]2C#CC#Cc2ccccc2)(C1)c1ccc(OC)c(OC)c1.O=C(OCC)C
• Title of publication: Copper-Catalyzed Aminoalkynylation of Alkenes with Hypervalent Iodine Reagents
• Authors of publication: Shen, Kun; Wang, Qiu
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 14.8729 ± 0.0004 Å
• b: 11.2262 ± 0.0003 Å
• c: 16.491 ± 0.0005 Å
• α: 90°
• β: 92.964 ± 0.0013°
• γ: 90°
• Cell volume: 2749.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No