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Information card for entry 7125061
Preview
| Coordinates | 7125061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-fluorouracil, 2,2'-bpe |
|---|---|
| Chemical name | 5-fluoro-1H,3H-pyrimidine-2,4-dione, 1,2-bis(2-pyridyl)ethylene |
| Formula | C20 H16 F2 N6 O4 |
| Calculated formula | C20 H16 F2 N6 O4 |
| Title of publication | Quantitative and regiocontrolled cross-photocycloaddition of the anticancer drug 5-fluorouracil achieved in a cocrystal. |
| Authors of publication | Duncan, Andrew J. E.; Dudovitz, Roxanne L.; Dudovitz, Shawna J.; Stojaković, Jelena; Mariappan, S. V. Santhana; MacGillivray, Leonard R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 89 |
| Pages of publication | 13109 - 13111 |
| a | 5.502 ± 0.002 Å |
| b | 8.865 ± 0.003 Å |
| c | 10.409 ± 0.005 Å |
| α | 107.757 ± 0.005° |
| β | 97.878 ± 0.005° |
| γ | 93.199 ± 0.005° |
| Cell volume | 476.4 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125061.cif |
| 234480 | 2019-11-23 | cif/ Adding structures of 7125061, 7125062 via cif-deposit CGI script. |
7125061.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.