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Information card for entry 2312112
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| Coordinates | 2312112.cif |
|---|---|
| Structure factors | 2312112.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-[(4-Fluorophenyl)sulfanyl]phthalimide |
|---|---|
| Chemical name | 2-[(4-Fluorophenyl)sulfanyl]isoindole-1,3-dione |
| Formula | C14 H8 F N O2 S |
| Calculated formula | C14 H8 F N O2 S |
| SMILES | Fc1ccc(SN2C(=O)c3c(C2=O)cccc3)cc1 |
| Title of publication | Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide. |
| Authors of publication | Çakmak, Şukriye; Aycan, Tuğba; Yakan, Hasan; Veyisoğlu, Aysel; Tanak, Hasan; Evecen, Meryem |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 249 - 256 |
| a | 7.5224 ± 0.0018 Å |
| b | 8.4415 ± 0.0018 Å |
| c | 10.82 ± 0.003 Å |
| α | 91.437 ± 0.009° |
| β | 104.157 ± 0.01° |
| γ | 112.754 ± 0.008° |
| Cell volume | 608.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285046 (current) | 2023-07-06 | cif/ Updating files of 2312112 Original log message: Adding full bibliography for 2312112.cif. |
2312112.cif 2312112.hkl |
| 283997 | 2023-05-25 | cif/ hkl/ Adding structures of 2312112 via cif-deposit CGI script. |
2312112.cif 2312112.hkl |
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Users of the data should acknowledge the original authors of the
structural data.