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Information card for entry 2244242
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| Coordinates | 2244242.cif |
|---|---|
| Structure factors | 2244242.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methoxy-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile |
|---|---|
| Formula | C15 H14 N2 O S |
| Calculated formula | C15 H14 N2 O S |
| SMILES | n1c(c(c(c2CCCCc12)c1sccc1)C#N)OC |
| Title of publication | Crystal structures of three homologues with increasing ring size: 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-quinoline-3-carbo-nitrile, 2-meth-oxy-4-(thio-phen-2-yl)-6,7,8,9-tetra-hydro-5<i>H</i>-cyclo-hepta-[<i>b</i>]pyridine-3-carbo-nitrile and 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8,9,10-hexa-hydrocyclo-octa[<i>b</i>]pyridine-3-carbo-nitrile. |
| Authors of publication | Hebishy, Ali M. S.; Elgemeie, Galal H.; Gouda, Lobna M.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 335 - 340 |
| a | 10.85636 ± 0.00013 Å |
| b | 9.1857 ± 0.0001 Å |
| c | 13.31001 ± 0.00016 Å |
| α | 90° |
| β | 98.7757 ± 0.0012° |
| γ | 90° |
| Cell volume | 1311.78 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283597 (current) | 2023-05-06 | cif/ Updating files of 2244242, 2244243, 2244244 Original log message: Adding full bibliography for 2244242--2244244.cif. |
2244242.cif 2244242.hkl |
| 281912 | 2023-03-16 | cif/ hkl/ Adding structures of 2244242, 2244243, 2244244 via cif-deposit CGI script. |
2244242.cif 2244242.hkl |
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