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Information card for entry 2023515
Preview
| Coordinates | 2023515.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 5-Fluorocytosine–4-hydroxybenzaldehyde (1/1) |
|---|---|
| Chemical name | 4-Amino-5-fluoro-1<i>H</i>-pyrimidin-2-one–4-hydroxybenzaldehyde (1/1) |
| Formula | C11 H10 F N3 O3 |
| Calculated formula | C11 H10 F N3 O3 |
| Title of publication | Crystal engineering of a 1:1 5-fluorocytosine–4-hydroxybenzaldehyde cocrystal: insights from X-ray crystallography and Hirshfeld analysis |
| Authors of publication | Sangavi, Marimuthu; Mohana, Marimuthu; Butcher, Ray J.; McMillen, Colin D. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 6 |
| a | 4.2126 ± 0.0001 Å |
| b | 9.6687 ± 0.0001 Å |
| c | 26.8628 ± 0.0005 Å |
| α | 90° |
| β | 94.186 ± 0.001° |
| γ | 90° |
| Cell volume | 1091.21 ± 0.03 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299807 (current) | 2025-05-24 | cif/ Adding structures of 2023515 via cif-deposit CGI script. |
2023515.cif |
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