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Information card for entry 2240972
Preview
| Coordinates | 2240972.cif |
|---|---|
| Structure factors | 2240972.hkl |
| Original IUCr paper | HTML |
| Chemical name | (7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate |
|---|---|
| Formula | C17 H19 N O2 S2 |
| Calculated formula | C17 H19 N O2 S2 |
| SMILES | S(Cc1cc(=O)oc2c1ccc(c2)C)C(=S)N1CCCCC1 |
| Title of publication | Crystal structure of (7-methyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate |
| Authors of publication | Roopashree, K. R.; Meenakshi, T. G.; Kumar, K. Mahesh; Kotresh, O.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o606 - o607 |
| a | 4.9641 ± 0.0002 Å |
| b | 11.4351 ± 0.0003 Å |
| c | 14.0023 ± 0.0004 Å |
| α | 90° |
| β | 90.743 ± 0.002° |
| γ | 90° |
| Cell volume | 794.77 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240972.cif 2240972.hkl |
| 153029 | 2015-08-07 | cif/ hkl/ Adding structures of 2240972 via cif-deposit CGI script. |
2240972.cif 2240972.hkl |
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Users of the data should acknowledge the original authors of the
structural data.