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Information card for entry 1545017
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| Coordinates | 1545017.cif |
|---|---|
| Structure factors | 1545017.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate |
|---|---|
| Formula | C15 H16 F N O2 S2 |
| Calculated formula | C15 H16 F N O2 S2 |
| SMILES | S(Cc1c2c(oc(=O)c1)ccc(F)c2)C(=S)N(CC)CC |
| Title of publication | (6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate |
| Authors of publication | El-Khatatneh, Nasseem; Chandra; Rajesh, B. M.; Kumar, Shamantha; Doreswamy, B. H.; Mahendra, M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x162069 |
| a | 7.1284 ± 0.0002 Å |
| b | 12.2818 ± 0.0003 Å |
| c | 18.3709 ± 0.0005 Å |
| α | 75.625 ± 0.002° |
| β | 88.538 ± 0.002° |
| γ | 86.553 ± 0.002° |
| Cell volume | 1555.1 ± 0.07 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190047 (current) | 2017-01-08 | cif/ hkl/ Adding structures of 1545017 via cif-deposit CGI script. |
1545017.cif 1545017.hkl |
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Users of the data should acknowledge the original authors of the
structural data.