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Information card for entry 4517481
Preview
| Coordinates | 4517481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 N4 O |
|---|---|
| Calculated formula | C21 H24 N4 O |
| SMILES | O=c1[nH]c(c(/N=N/N(C(C)C)C(C)C)c2c1cccc2)c1ccccc1 |
| Title of publication | Alkynyl Triazenes as Fluoroalkyne Surrogates: Regioselective Access to 4-Fluoro-2-pyridones by a Rh(III)-Catalyzed C–H Activation–Lossen Rearrangement–Wallach Reaction |
| Authors of publication | Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 3790 - 3796 |
| a | 9.6626 ± 0.0011 Å |
| b | 10.1376 ± 0.0012 Å |
| c | 11.1294 ± 0.0015 Å |
| α | 97.909 ± 0.011° |
| β | 105.084 ± 0.011° |
| γ | 114.113 ± 0.011° |
| Cell volume | 923.2 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.12 K |
| Ambient diffraction temperature | 100.01 ± 0.12 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 | 0.0974 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517481.cif |
| 256996 | 2020-10-04 | cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif. |
4517481.cif |
| 250041 | 2020-04-04 | cif/ Updating files of 4517481, 4517482 Original log message: Adding full bibliography for 4517481--4517482.cif. |
4517481.cif |
| 249202 | 2020-03-10 | cif/ Adding structures of 4517481 via cif-deposit CGI script. |
4517481.cif |
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Users of the data should acknowledge the original authors of the
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