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Information card for entry 1545040
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| Coordinates | 1545040.cif |
|---|---|
| Structure factors | 1545040.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione |
|---|---|
| Formula | C17 H12 Cl2 O2 S |
| Calculated formula | C17 H12 Cl2 O2 S |
| SMILES | Clc1c(C(=O)/C=C(\SC)C(=O)c2ccccc2Cl)cccc1 |
| Title of publication | (<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione |
| Authors of publication | Ravi, A. J.; Vinayaka, A. C.; Roopashree, K. R.; Sadashiva, M. P.; Devarajegowda., H. C. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x162047 |
| a | 19.3473 ± 0.0008 Å |
| b | 9.9623 ± 0.0004 Å |
| c | 18.5845 ± 0.0007 Å |
| α | 90° |
| β | 116.194 ± 0.002° |
| γ | 90° |
| Cell volume | 3214.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190496 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 1545040 via cif-deposit CGI script. |
1545040.cif 1545040.hkl |
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Users of the data should acknowledge the original authors of the
structural data.