Information card for entry 1553844

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: o1c(=N\OC)/c2c(cccc2)c(c1C(C)(C)C)c1ccccc1
• Title of publication: Asymmetric SN2′-type C‒H functionalization of arenes with propargylic alcohols
• Authors of publication: Wu, Shangze; Huang, Xin; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 2002
• a: 11.831 ± 0.0008 Å
• b: 8.4718 ± 0.0005 Å
• c: 16.4581 ± 0.001 Å
• α: 90°
• β: 90.759 ± 0.006°
• γ: 90°
• Cell volume: 1649.45 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No