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Information card for entry 2241311
Preview
| Coordinates | 2241311.cif |
|---|---|
| Structure factors | 2241311.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (7-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate |
|---|---|
| Formula | C15 H14 F N O3 S2 |
| Calculated formula | C15 H14 F N O3 S2 |
| SMILES | Fc1ccc2c(cc(=O)oc2c1)CSC(=S)N1CCOCC1 |
| Title of publication | Crystal structure of (7-fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate |
| Authors of publication | Anitha, B. R.; Gunaseelan, A. Thomas; Vinduvahini, M.; Kavitha, H. D.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o928 - o929 |
| a | 7.0285 ± 0.0003 Å |
| b | 7.8845 ± 0.0003 Å |
| c | 14.8151 ± 0.0006 Å |
| α | 74.779 ± 0.002° |
| β | 87.653 ± 0.002° |
| γ | 74.241 ± 0.002° |
| Cell volume | 762.01 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.2574 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241311.cif 2241311.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241311.cif 2241311.hkl |
| 170323 | 2015-11-15 | cif/ hkl/ Adding structures of 2241311 via cif-deposit CGI script. |
2241311.cif 2241311.hkl |
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Users of the data should acknowledge the original authors of the
structural data.