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Information card for entry 1544819
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| Coordinates | 1544819.cif |
|---|---|
| Structure factors | 1544819.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H14 Cl N O S |
| Calculated formula | C16 H14 Cl N O S |
| SMILES | S(C(=C\C(=O)c1c(cccc1)Cl)\Nc1ccccc1)C |
| Title of publication | (2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one |
| Authors of publication | Ravi, A. J.; Vinayaka, A. C.; Kumar, Shamantha; Sadashiva, M. P.; Devarajegowda, H. C. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161994 |
| a | 15.9745 ± 0.0006 Å |
| b | 25.7276 ± 0.001 Å |
| c | 7.4153 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3047.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189282 (current) | 2016-12-21 | cif/ hkl/ Adding structures of 1544819 via cif-deposit CGI script. |
1544819.cif 1544819.hkl |
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Users of the data should acknowledge the original authors of the
structural data.