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Information card for entry 7241510
Preview
| Coordinates | 7241510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-Fluorouracil Caffeic Acid |
|---|---|
| Chemical name | 5-Fluoropyrimidine-2,4(1H,3H)-dione 3-(3,4-dihydroxyphenyl)acrylic acid |
| Formula | C13 H15 F N2 O8 |
| Calculated formula | C13 H15 F N2 O8 |
| SMILES | FC1=CNC(=O)NC1=O.OC(=O)/C=C/c1cc(O)c(O)cc1.O.O |
| Title of publication | The supramolecular self-assembly of 5-fluorouracil and caffeic acid through cocrystallization strategy opens up a new way for the development of synergistic antitumor pharmaceutical cocrystal |
| Authors of publication | Yu, Yue-Ming; Wang, Ling-Yang; Bu, Fan-Zhi; Wang, Lin-Lin; Li, Yan-Tuan; Wang, Cheng; Wu, Zhi-Yong |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 45 |
| Pages of publication | 7992 - 8006 |
| a | 6.9299 ± 0.0011 Å |
| b | 6.9584 ± 0.001 Å |
| c | 15.946 ± 0.002 Å |
| α | 99.753 ± 0.005° |
| β | 96.384 ± 0.005° |
| γ | 98.812 ± 0.005° |
| Cell volume | 741.41 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.155 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259302 (current) | 2020-11-29 | cif/ Adding structures of 7241510 via cif-deposit CGI script. |
7241510.cif |
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Users of the data should acknowledge the original authors of the
structural data.