Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557516
Preview
| Coordinates | 1557516.cif |
|---|---|
| Structure factors | 1557516.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2,3,5-Tetrahydronaphtho[2,1-<i>c</i>]oxepine |
|---|---|
| Formula | C14 H14 O |
| Calculated formula | C14 H14 O |
| SMILES | O1CCCc2c(C1)ccc1ccccc21 |
| Title of publication | 1,2,3,5-Tetrahydronaphtho[2,1-<i>c</i>]oxepine |
| Authors of publication | Lough, Alan J.; Pounder, Austin; Wicks, Christopher; Tam, William |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | x200288 |
| a | 9.4559 ± 0.0003 Å |
| b | 12.8405 ± 0.0004 Å |
| c | 8.9638 ± 0.0003 Å |
| α | 90° |
| β | 111.445 ± 0.001° |
| γ | 90° |
| Cell volume | 1013.02 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249118 (current) | 2020-03-06 | cif/ hkl/ Adding structures of 1557516 via cif-deposit CGI script. |
1557516.cif 1557516.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.