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Information card for entry 2243332
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| Coordinates | 2243332.cif |
|---|---|
| Structure factors | 2243332.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(Morpholin-4-yl)carbothioyl]benzoic acid |
|---|---|
| Formula | C12 H13 N O3 S |
| Calculated formula | C12 H13 N O3 S |
| Title of publication | Crystal structure of a new phenyl(morpholino)methanethione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid |
| Authors of publication | Agnimonhan, Finagnon Hyacinthe; Bendeif, El-Eulmi; Akanni, Léon Ahoussi; Gbaguidi, Ahokannou Fernand; Martin, Eddy; Wenger, Emmanuel; Lecomte, Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 581 - 584 |
| a | 8.3252 ± 0.0001 Å |
| b | 17.1485 ± 0.0003 Å |
| c | 9.3505 ± 0.0001 Å |
| α | 90° |
| β | 116.249 ± 0.001° |
| γ | 90° |
| Cell volume | 1197.26 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249821 (current) | 2020-03-28 | cif/ hkl/ Adding structures of 2243332 via cif-deposit CGI script. |
2243332.cif 2243332.hkl |
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