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Information card for entry 1542487
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| Coordinates | 1542487.cif |
|---|---|
| Structure factors | 1542487.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate |
|---|---|
| Formula | C15 H16 Br N O2 S2 |
| Calculated formula | C15 H16 Br N O2 S2 |
| SMILES | Brc1cc2c(oc(=O)cc2CSC(=S)N(CC)CC)cc1 |
| Title of publication | (6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate |
| Authors of publication | Vinduvahini, M.; Anitha, B. R.; Kumar, K. Mahesh; Kotresh, O.; Devarajegowda, H. C. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160015 |
| a | 7.8958 ± 0.0002 Å |
| b | 8.0536 ± 0.0002 Å |
| c | 25.2735 ± 0.0008 Å |
| α | 90° |
| β | 97.909 ± 0.002° |
| γ | 90° |
| Cell volume | 1591.84 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542487.cif 1542487.hkl |
| 177536 | 2016-03-04 | cif/ Updating files of 1542487 Original log message: Adding full bibliography for 1542487.cif. |
1542487.cif 1542487.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542487.cif 1542487.hkl |
| 176543 | 2016-02-17 | cif/ hkl/ Adding structures of 1542487 via cif-deposit CGI script. |
1542487.cif 1542487.hkl |
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Users of the data should acknowledge the original authors of the
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