Information card for entry 4514161

Structure parameters

• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: C(=O)([C@H](Cc1c2ccccc2[nH]c1c1ccccc1)NC(=O)C)OC
• 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: 21.2602 ± 0.0005 Å
• b: 21.2602 ± 0.0005 Å
• c: 10.1814 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3985.41 ± 0.18 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No