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Information card for entry 2022298
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| Coordinates | 2022298.cif |
|---|---|
| Structure factors | 2022298.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-amino-3-phenylisothiazole-5-carboxylate |
|---|---|
| Formula | C11 H10 N2 O2 S |
| Calculated formula | C11 H10 N2 O2 S |
| SMILES | s1nc(c(N)c1C(=O)OC)c1ccccc1 |
| Title of publication | Polymorphism of methyl 4-amino-3-phenylisothiazole-5-carboxylate: an experimental and theoretical study |
| Authors of publication | Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitriy V.; Bunyatyan, Natalya D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 40 - 48 |
| a | 6.921 ± 0.0009 Å |
| b | 7.2371 ± 0.0017 Å |
| c | 42.396 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2123.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261801 (current) | 2021-02-05 | cif/ Updating files of 2022297, 2022298 Original log message: Adding full bibliography for 2022297--2022298.cif. |
2022298.cif 2022298.hkl |
| 260079 | 2020-12-22 | cif/ hkl/ Adding structures of 2022297, 2022298 via cif-deposit CGI script. |
2022298.cif 2022298.hkl |
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Users of the data should acknowledge the original authors of the
structural data.