Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035112
Preview
| Coordinates | 4035112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 O3 |
|---|---|
| Calculated formula | C16 H18 O3 |
| SMILES | c12c(cc(cc1)CCc1c(cc(cc1)CC2)O)O.O |
| Title of publication | Tuning the Reactivity of Peroxo Anhydrides for Aromatic C-H Bond Oxidation. |
| Authors of publication | Pilevar, Afsaneh; Hosseini, Abolfazl; Šekutor, Marina; Hausmann, Heike; Becker, Jonathan; Turke, Kevin; Schreiner, Peter R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 17 |
| Pages of publication | 10070 - 10079 |
| a | 11.3565 ± 0.0002 Å |
| b | 11.3565 ± 0.0002 Å |
| c | 9.147 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1021.64 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226598 (current) | 2019-11-11 | cif/ Adding structures of 4035112 via cif-deposit CGI script. |
4035112.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.