Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542886
Preview
| Coordinates | 1542886.cif |
|---|---|
| Structure factors | 1542886.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Methylcyclohexyl <i>p</i>-toluenesulfonate |
|---|---|
| Chemical name | 4-Methylcyclohexyl 4-methylbenzenesulfonate |
| Formula | C14 H20 O3 S |
| Calculated formula | C14 H20 O3 S |
| SMILES | S(=O)(=O)(OC1CCC(CC1)C)c1ccc(cc1)C |
| Title of publication | 4-Methylcyclohexyl <i>p</i>-toluenesulfonate |
| Authors of publication | Paquin, Cyrenus T.; Boerth, Donald W.; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160390 |
| a | 11.39 ± 0.002 Å |
| b | 10.9935 ± 0.0018 Å |
| c | 12.5613 ± 0.0019 Å |
| α | 90° |
| β | 113.79 ± 0.009° |
| γ | 90° |
| Cell volume | 1439.2 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542886.cif 1542886.hkl |
| 178213 | 2016-03-15 | cif/ hkl/ Adding structures of 1542886 via cif-deposit CGI script. |
1542886.cif 1542886.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.