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Information card for entry 2214484
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| Coordinates | 2214484.cif |
|---|---|
| Structure factors | 2214484.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile |
|---|---|
| Formula | C16 H15 N3 O S |
| Calculated formula | C16 H15 N3 O S |
| SMILES | S(c1nc(c(C(=O)C)c(c1C#N)N)C)Cc1ccccc1 |
| Title of publication | 5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile |
| Authors of publication | Wen-Yan Mo; Hong-Wu He |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 8 |
| Pages of publication | o3569 - o3569 |
| a | 8.685 ± 0.0005 Å |
| b | 9.9127 ± 0.0006 Å |
| c | 10.3236 ± 0.0007 Å |
| α | 111.007 ± 0.001° |
| β | 105.027 ± 0.001° |
| γ | 101.552 ± 0.001° |
| Cell volume | 757.78 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1182 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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