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Information card for entry 2240951
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| Coordinates | 2240951.cif |
|---|---|
| Structure factors | 2240951.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2-[(2-sulfanylquinolin-3-yl)methylidene]malonate |
|---|---|
| Formula | C17 H17 N O4 S |
| Calculated formula | C17 H17 N O4 S |
| SMILES | Sc1nc2c(cc1C=C(C(=O)OCC)C(=O)OCC)cccc2 |
| Title of publication | Crystal structure of diethyl 2-[(2-sulfanylquinolin-3-yl)methylidene]malonate |
| Authors of publication | Rihanabanu; Anitha, B. R.; Meenakshi, T. G.; Kumar, K. Mahesh; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o594 - o595 |
| a | 7.3739 ± 0.0004 Å |
| b | 7.8148 ± 0.0004 Å |
| c | 15.8149 ± 0.0007 Å |
| α | 90.158 ± 0.002° |
| β | 99.486 ± 0.002° |
| γ | 113.301 ± 0.002° |
| Cell volume | 823.24 ± 0.07 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 | 0.0792 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
2240951.cif 2240951.hkl |
| 152452 | 2015-07-23 | cif/ hkl/ Adding structures of 2240951 via cif-deposit CGI script. |
2240951.cif 2240951.hkl |
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Users of the data should acknowledge the original authors of the
structural data.