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Information card for entry 2238488
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| Coordinates | 2238488.cif |
|---|---|
| Structure factors | 2238488.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl pyrrolidine-1-carbodithioate |
|---|---|
| Formula | C16 H15 N O3 S2 |
| Calculated formula | C16 H15 N O3 S2 |
| SMILES | S=C(N1CCCC1)SCC(=O)c1cc2ccccc2oc1=O |
| Title of publication | 2-Oxo-2-(2-oxo-2<i>H</i>-chromen-3-yl)ethyl pyrrolidine-1-carbodithioate |
| Authors of publication | Kumar, K. Mahesh; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Roopashree, K. R.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1382 |
| a | 9.7158 ± 0.0002 Å |
| b | 12.504 ± 0.0002 Å |
| c | 13.5925 ± 0.0002 Å |
| α | 106.415 ± 0.001° |
| β | 100.882 ± 0.001° |
| γ | 94.854 ± 0.001° |
| Cell volume | 1538.74 ± 0.05 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238488.cif 2238488.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. |
2238488.cif 2238488.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238488.cif 2238488.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238488.cif 2238488.hkl |
| 88623 | 2013-10-02 | cif/ Adding structures of 2238488 via cif-deposit CGI script. |
2238488.cif |
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Users of the data should acknowledge the original authors of the
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