Information card for entry 1553845

Structure parameters

• Formula: C24 H27 N O
• Calculated formula: C24 H27 N O
• SMILES: O=c1[nH]c(c(c2cccc(/C=C/c3ccccc3)c12)CCCC)C(C)C
• 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: 8.316 ± 0.002 Å
• b: 10.229 ± 0.002 Å
• c: 13.179 ± 0.003 Å
• α: 69.905 ± 0.018°
• β: 82.818 ± 0.018°
• γ: 72.23 ± 0.019°
• Cell volume: 1002.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.2693
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No