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Information card for entry 2240842
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| Coordinates | 2240842.cif |
|---|---|
| Structure factors | 2240842.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate |
|---|---|
| Formula | C15 H14 Br N O3 S2 |
| Calculated formula | C15 H14 Br N O3 S2 |
| SMILES | Brc1cc2c(oc(=O)cc2CSC(=S)N2CCOCC2)cc1 |
| Title of publication | Crystal structure of (6-bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate |
| Authors of publication | Kumar, K. Mahesh; Roopashree, K. R.; Vinduvahini, M.; Kotresh, O.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o489 - o490 |
| a | 7.05 ± 0.0003 Å |
| b | 7.6049 ± 0.0003 Å |
| c | 15.1376 ± 0.0007 Å |
| α | 78.782 ± 0.002° |
| β | 88.549 ± 0.002° |
| γ | 78.515 ± 0.002° |
| Cell volume | 780.07 ± 0.06 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240842.cif 2240842.hkl |
| 139209 | 2015-06-14 | cif/ hkl/ Adding structures of 2240842 via cif-deposit CGI script. |
2240842.cif 2240842.hkl |
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Users of the data should acknowledge the original authors of the
structural data.