Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132114
Preview
| Coordinates | 4132114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4ca |
|---|---|
| Formula | C13 H17 Cl O3 S |
| Calculated formula | C13 H17 Cl O3 S |
| SMILES | ClC(S(=O)(=O)c1ccccc1)C1(O)CCCCC1 |
| Title of publication | Kinetics and Mechanism of Oxirane Formation by Darzens Condensation of Ketones: Quantification of the Electrophilicities of Ketones. |
| Authors of publication | Li, Zhen; Jangra, Harish; Chen, Quan; Mayer, Peter; Ofial, Armin R.; Zipse, Hendrik; Mayr, Herbert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 16 |
| Pages of publication | 5500 - 5515 |
| a | 19.6959 ± 0.0005 Å |
| b | 6.9198 ± 0.0002 Å |
| c | 21.5771 ± 0.0006 Å |
| α | 90° |
| β | 114.912 ± 0.001° |
| γ | 90° |
| Cell volume | 2667.16 ± 0.13 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242157 (current) | 2019-11-26 | cif/ Adding structures of 4132114 via cif-deposit CGI script. |
4132114.cif |
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.