Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037579
Preview
| Coordinates | 4037579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 O2 |
|---|---|
| Calculated formula | C15 H16 O2 |
| SMILES | O=C1C2=C(CCCO2)[C@H]([C@H]1C)c1ccccc1.O=C1C2=C(CCCO2)[C@@H]([C@@H]1C)c1ccccc1 |
| Title of publication | Iodine-Catalyzed Nazarov Cyclizations. |
| Authors of publication | Koenig, Jonas J.; Arndt, Thiemo; Gildemeister, Nora; Neudörfl, Jörg-M; Breugst, Martin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 12 |
| Pages of publication | 7587 - 7605 |
| a | 6.4612 ± 0.0002 Å |
| b | 11.7915 ± 0.0004 Å |
| c | 15.9166 ± 0.0005 Å |
| α | 90° |
| β | 100.808 ± 0.002° |
| γ | 90° |
| Cell volume | 1191.13 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236379 (current) | 2019-11-24 | cif/ Adding structures of 4037579 via cif-deposit CGI script. |
4037579.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.