Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312788
Preview
| Coordinates | 2312788.cif |
|---|---|
| Structure factors | 2312788.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2-Bis(4-methoxyphenyl)-1-thiaspiro[2.5]octane |
|---|---|
| Formula | C21 H24 O2 S |
| Calculated formula | C21 H24 O2 S |
| Title of publication | Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination. |
| Authors of publication | Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 4 |
| Pages of publication | 238 - 245 |
| a | 10.6815 ± 0.0002 Å |
| b | 8.3698 ± 0.0001 Å |
| c | 21.012 ± 0.0003 Å |
| α | 90° |
| β | 103.564 ± 0.0008° |
| γ | 90° |
| Cell volume | 1826.12 ± 0.05 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299515 (current) | 2025-05-03 | cif/ Updating files of 2312788, 2312789, 2312790 Original log message: Adding full bibliography for 2312788--2312790.cif. |
2312788.cif 2312788.hkl |
| 298461 | 2025-03-15 | cif/ hkl/ Adding structures of 2312788, 2312789, 2312790 via cif-deposit CGI script. |
2312788.cif 2312788.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.