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Information card for entry 4133661
Preview
Coordinates | 4133661.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H22 N4 O2 |
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Calculated formula | C21 H22 N4 O2 |
SMILES | O=C1N(NC(=O)N1C)[C@@H]1C=C[C@H](N(Cc2ccccc2)C)c2ccccc12.O=C1N(NC(=O)N1C)[C@H]1C=C[C@@H](N(Cc2ccccc2)C)c2ccccc12 |
Title of publication | Palladium-Catalyzed Dearomative syn-1,4-Diamination. |
Authors of publication | Wertjes, William C.; Okumura, Mikiko; Sarlah, David |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 1 |
Pages of publication | 163 - 167 |
a | 9.5948 ± 0.0002 Å |
b | 12.3669 ± 0.0003 Å |
c | 16.3965 ± 0.0004 Å |
α | 99.972 ± 0.001° |
β | 104.315 ± 0.001° |
γ | 91.519 ± 0.001° |
Cell volume | 1851.78 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.03 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0805 |
Weighted residual factors for all reflections included in the refinement | 0.0851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 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/4133661.html
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Users of the data should acknowledge the original authors of the
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