Information card for entry 1547681

Structure parameters

• Common name: SK-V-211-2 minor
• Formula: C29 H31 N2 O5
• Calculated formula: C29 H31 N O5
• SMILES: O=C1N(OC)[C@H]2[C@H](CCC[C@]2(C1)c1ccc(OC)c(OC)c1)C#CC#Cc1ccccc1.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: 10.3428 ± 0.0007 Å
• b: 16.0861 ± 0.0011 Å
• c: 17.3663 ± 0.0012 Å
• α: 65.705 ± 0.003°
• β: 73.172 ± 0.004°
• γ: 89.52 ± 0.004°
• Cell volume: 2500.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No