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Information card for entry 4123928
Preview
Coordinates | 4123928.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H13 N3 O |
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Calculated formula | C16 H13 N3 O |
SMILES | O=C(Nc1c2c(ccnc2ccc1)C)c1ncccc1 |
Title of publication | Iron-Catalyzed Directed C(sp(2))-H and C(sp(3))-H Functionalization with Trimethylaluminum. |
Authors of publication | Shang, Rui; Ilies, Laurean; Nakamura, Eiichi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Journal volume | 137 |
Journal issue | 24 |
Pages of publication | 7660 - 7663 |
a | 8.7323 ± 0.0003 Å |
b | 26.7612 ± 0.0007 Å |
c | 10.8183 ± 0.0003 Å |
α | 90° |
β | 97.865 ± 0.002° |
γ | 90° |
Cell volume | 2504.31 ± 0.13 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.173 |
Residual factor for significantly intense reflections | 0.0684 |
Weighted residual factors for significantly intense reflections | 0.1428 |
Weighted residual factors for all reflections included in the refinement | 0.1955 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.759 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4123928.html
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