Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4518775
Preview
| Coordinates | 4518775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H18 O4 |
|---|---|
| Calculated formula | C10 H18 O4 |
| Title of publication | The <sup>1</sup>H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues. |
| Authors of publication | Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S. |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 12769 - 12786 |
| a | 5.9795 ± 0.0002 Å |
| b | 10.4226 ± 0.0005 Å |
| c | 8.2748 ± 0.0003 Å |
| α | 90° |
| β | 95.08 ± 0.004° |
| γ | 90° |
| Cell volume | 513.68 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265735 (current) | 2021-06-03 | cif/ Adding structures of 4518775 via cif-deposit CGI script. |
4518775.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.