Information card for entry 1547680

Structure parameters

• Common name: SK-V-116-major
• Formula: C22 H23 N O2
• Calculated formula: C22 H23 N O2
• SMILES: O=C1N([C@@H](CC1(C)C)[C@H](C#Cc1ccccc1)c1ccccc1)OC.O=C1N([C@H](CC1(C)C)[C@@H](C#Cc1ccccc1)c1ccccc1)OC
• 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: 9.3352 ± 0.0007 Å
• b: 10.2282 ± 0.0009 Å
• c: 11.6109 ± 0.0009 Å
• α: 70.977 ± 0.002°
• β: 69.277 ± 0.003°
• γ: 63.872 ± 0.002°
• Cell volume: 911.65 ± 0.13 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No