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Information card for entry 2239051
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| Coordinates | 2239051.cif |
|---|---|
| Structure factors | 2239051.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate |
|---|---|
| Formula | C18 H22 N2 O4 S2 |
| Calculated formula | C18 H22 N2 O4 S2 |
| SMILES | CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2CSC(=S)N(CC)CC |
| Title of publication | Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate |
| Authors of publication | Roopashree, K. R.; Kumar, K. Mahesh; Anitha, B. R.; Ravi, A. J.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o219 - o220 |
| a | 8.0573 ± 0.0003 Å |
| b | 9.0358 ± 0.0004 Å |
| c | 14.24 ± 0.0006 Å |
| α | 74.137 ± 0.003° |
| β | 87.831 ± 0.003° |
| γ | 73.32 ± 0.002° |
| Cell volume | 954.36 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239051.cif 2239051.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239051.cif 2239051.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239051.cif 2239051.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239051.cif 2239051.hkl |
| 104906 | 2014-03-11 | cif/ hkl/ Adding structures of 2239051 via cif-deposit CGI script. |
2239051.cif 2239051.hkl |
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Users of the data should acknowledge the original authors of the
structural data.