Information card for entry 1520676

Structure parameters

• Chemical name: (E)-3-(3-(2-(2-cyano-N-methylbenzamido)ethyl)phenyl)acrylic acid
• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: O=C(N(C)CCc1cccc(c1)/C=C/C(=O)O)c1c(C#N)cccc1
• Title of publication: Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C‒H functionalizations of phenylethylamines
• Authors of publication: Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5595
• a: 33.97 ± 0.016 Å
• b: 6.299 ± 0.003 Å
• c: 16.431 ± 0.008 Å
• α: 90°
• β: 92.257 ± 0.008°
• γ: 90°
• Cell volume: 3513 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No