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Information card for entry 1559459
Preview
| Coordinates | 1559459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-Thiocyanatomethylene-cycloheptanone |
|---|---|
| Formula | C9 H11 N O S |
| Calculated formula | C9 H11 N O S |
| SMILES | S(/C=C/1C(=O)CCCCC1)C#N |
| Title of publication | Sulfur(II)–Oxygen 1,5-Interactions of 2-Thiocyanatomethylenecycloalkanones as Studied by 1H, 13C NMR and X-Ray Crystallographic Methods |
| Authors of publication | Schulze, Barbel; Kretschmer, Matthias; Muhlstadt, Manfred; Rissanen, Kari; Laihia, Katri; Kleinpeter, Erich |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 302 - 307 |
| a | 6.152 ± 0.001 Å |
| b | 7.855 ± 0.001 Å |
| c | 10.302 ± 0.002 Å |
| α | 103.06 ± 0.01° |
| β | 91.58 ± 0.01° |
| γ | 104.74 ± 0.01° |
| Cell volume | 467.08 ± 0.14 Å3 |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.04 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.66 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559459.cif |
| 258737 | 2020-11-05 | cif/ Adding structures of 1559459 via cif-deposit CGI script. |
1559459.cif |
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Users of the data should acknowledge the original authors of the
structural data.