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Information card for entry 1548794
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| Coordinates | 1548794.cif |
|---|---|
| Structure factors | 1548794.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate |
|---|---|
| Formula | C13 H14 N2 O2 S |
| Calculated formula | C13 H14 N2 O2 S |
| SMILES | S(c1nc2ccccc2nc1C)CC(=O)OCC |
| Title of publication | Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate |
| Authors of publication | Missioui, Mohcine; Mague, Joel T.; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171763 |
| a | 4.8078 ± 0.0003 Å |
| b | 7.7314 ± 0.0004 Å |
| c | 17.8011 ± 0.001 Å |
| α | 93.412 ± 0.001° |
| β | 94.564 ± 0.001° |
| γ | 103.05 ± 0.001° |
| Cell volume | 640.5 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205739 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548794 via cif-deposit CGI script. |
1548794.cif 1548794.hkl |
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Users of the data should acknowledge the original authors of the
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