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Information card for entry 2204200
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| Coordinates | 2204200.cif |
|---|---|
| Structure factors | 2204200.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Benzo[b]thiophen-3-yl)-1-methylpiperidine-4-carbonitrile |
|---|---|
| Formula | C15 H16 N2 S |
| Calculated formula | C15 H16 N2 S |
| SMILES | s1cc(c2c1cccc2)C1(CCN(CC1)C)C#N |
| Title of publication | 4-(Benzo[<i>b</i>]thiophen-3-yl)-1-methylpiperidine-4-carbonitrile |
| Authors of publication | Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 9 |
| Pages of publication | o1533 - o1534 |
| a | 18.1809 ± 0.0004 Å |
| b | 10.6493 ± 0.0003 Å |
| c | 6.847 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1325.67 ± 0.16 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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