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Information card for entry 1548789
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| Coordinates | 1548789.cif |
|---|---|
| Structure factors | 1548789.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile |
|---|---|
| Formula | C18 H15 N3 O2 S |
| Calculated formula | C18 H15 N3 O2 S |
| SMILES | s1c(c(N)c2c(c(c(nc12)C)C(=O)C)c1ccc(OC)cc1)C#N |
| Title of publication | 5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Al-Taifi, Elham A. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171700 |
| a | 10.5214 ± 0.0004 Å |
| b | 13.2896 ± 0.0006 Å |
| c | 13.368 ± 0.0006 Å |
| α | 107.331 ± 0.003° |
| β | 109.298 ± 0.002° |
| γ | 99.272 ± 0.003° |
| Cell volume | 1612.66 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0939 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205734 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548789 via cif-deposit CGI script. |
1548789.cif 1548789.hkl |
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Users of the data should acknowledge the original authors of the
structural data.