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Information card for entry 1549586
Preview
| Coordinates | 1549586.cif |
|---|---|
| Structure factors | 1549586.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-Chloronaphthalen-1-yl tosylate |
|---|---|
| Chemical name | 4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate |
| Formula | C17 H13 Cl O3 S |
| Calculated formula | C17 H13 Cl O3 S |
| SMILES | S(=O)(=O)(Oc1ccc(Cl)c2ccccc12)c1ccc(cc1)C |
| Title of publication | 4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate |
| Authors of publication | Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180889 |
| a | 13.1301 ± 0.0003 Å |
| b | 11.9592 ± 0.0002 Å |
| c | 10.3738 ± 0.0003 Å |
| α | 90° |
| β | 112.041 ± 0.003° |
| γ | 90° |
| Cell volume | 1509.9 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549586.cif 1549586.hkl |
| 208585 | 2018-06-21 | cif/ hkl/ Adding structures of 1549586 via cif-deposit CGI script. |
1549586.cif 1549586.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.