Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506771
Preview
| Coordinates | 1506771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O4 |
|---|---|
| Calculated formula | C13 H15 N O4 |
| SMILES | O=N(=O)c1ccc(cc1)/C=C1\COC(OCC)C1 |
| Title of publication | Palladium(II)-catalyzed oxidative transformation of allylic alcohols and vinyl ethers into 2-alkoxytetrahydrofurans: catechol as an activator of catalyst. |
| Authors of publication | Minami, Kimi; Kawamura, Yasufumi; Koga, Koichi; Hosokawa, Takahiro |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 25 |
| Pages of publication | 5689 - 5692 |
| a | 11.014 ± 0.001 Å |
| b | 13.147 ± 0.002 Å |
| c | 4.8355 ± 0.0006 Å |
| α | 95.35 ± 0.01° |
| β | 97.18 ± 0.01° |
| γ | 113.337 ± 0.008° |
| Cell volume | 629.98 ± 0.15 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.498 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506771.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506771.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506771.cif |
| 50578 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506771 via cif-deposit CGI script. |
1506771.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.