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Information card for entry 7242513
Preview
| Coordinates | 7242513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 F3 N3 O4 |
|---|---|
| Calculated formula | C12 H10 F3 N3 O4 |
| SMILES | c1(ccc(c(c1)C(F)(F)F)N(=O)=O)N1C(=O)NC(C1=O)(C)C |
| Title of publication | Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects |
| Authors of publication | Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L. |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2021 |
| a | 7.5763 ± 0.0008 Å |
| b | 8.5961 ± 0.0009 Å |
| c | 10.7211 ± 0.001 Å |
| α | 100.721 ± 0.003° |
| β | 99.964 ± 0.003° |
| γ | 91.329 ± 0.004° |
| Cell volume | 674.59 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242513.cif |
| 263288 | 2021-03-24 | cif/ Adding structures of 7242513, 7242514 via cif-deposit CGI script. |
7242513.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.