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Information card for entry 4125332
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4125332.cif |
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Original paper (by DOI) | HTML |
Common name | xj-04-076 |
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Chemical name | hartwig133 |
Formula | C21 H14 F5 N O3 S |
Calculated formula | C21 H14 F5 N O3 S |
Title of publication | Stereodivergent Allylic Substitutions with Aryl Acetic Acid Esters by Synergistic Iridium and Lewis Base Catalysis. |
Authors of publication | Jiang, Xingyu; Beiger, Jason J.; Hartwig, John F. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 1 |
Pages of publication | 87 - 90 |
a | 5.9674 ± 0.0003 Å |
b | 26.9049 ± 0.0015 Å |
c | 12.112 ± 0.0007 Å |
α | 90° |
β | 90.059 ± 0.004° |
γ | 90° |
Cell volume | 1944.61 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0548 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1194 |
Weighted residual factors for all reflections included in the refinement | 0.1207 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4125332.html
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Users of the data should acknowledge the original authors of the
structural data.