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Information card for entry 4514163
Preview
Coordinates | 4514163.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H19 Cl N2 O3 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
198646 (current) | 2017-07-12 | cif/ Adding structures of 4514161, 4514162, 4514163 via cif-deposit CGI script. |
4514163.cif |
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Users of the data should acknowledge the original authors of the
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