Information card for entry 4514163

Structure parameters

• Formula: C20 H19 Cl N2 O3
• Calculated formula: C20 H19 Cl N2 O3
• SMILES: c12ccccc1c(c(c1ccc(cc1)Cl)[nH]2)C[C@@H](C(=O)OC)NC(=O)C
• Title of publication: Mild and Regioselective Pd(OAc)2-Catalyzed C–H Arylation of Tryptophans by [ArN2]X, Promoted by Tosic Acid
• Authors of publication: Reay, Alan J.; Hammarback, L. Anders; Bray, Joshua T. W.; Sheridan, Thomas; Turnbull, David; Whitwood, Adrian C.; Fairlamb, Ian J. S.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 5174
• a: 20.7806 ± 0.0002 Å
• b: 20.7806 ± 0.0002 Å
• c: 11.18107 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4181.48 ± 0.07 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No