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Information card for entry 7125062
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| Coordinates | 7125062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-fluoro-5,6-(bis(2-pyridyl)cyclobuta)uracil (fbpcu) |
|---|---|
| Chemical name | 6-fluoro-7,8-bis(2-pyridyl)-2,4-diazabicyclo[4.2.0]octa-3,5-dione |
| Formula | C16 H13 F N4 O2 |
| Calculated formula | C16 H13 F N4 O2 |
| 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 | 7.8358 ± 0.0008 Å |
| b | 12.4452 ± 0.0012 Å |
| c | 15.629 ± 0.0015 Å |
| α | 98.513 ± 0.005° |
| β | 102.02 ± 0.005° |
| γ | 101.749 ± 0.005° |
| Cell volume | 1430.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
7125062.cif |
| 234480 | 2019-11-23 | cif/ Adding structures of 7125061, 7125062 via cif-deposit CGI script. |
7125062.cif |
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Users of the data should acknowledge the original authors of the
structural data.