Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7113510
Preview
| Coordinates | 7113510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 O5 |
|---|---|
| Calculated formula | C12 H12 O5 |
| SMILES | C1(C=C2C(=CC(=O)C2)C1)(C(=O)OC)C(=O)OC |
| Title of publication | Palladium catalysed [2 + 2 + 1] intramolecular cycloaddition for the preparation of bicyclo[3.3.0]octa-1.5-dien-3-ones from 1,6-diynes |
| Authors of publication | Grigg, Ronald; Zhang, Lixin; Collard, Simon; Keep, Ann |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 15 |
| Pages of publication | 1902 - 1903 |
| a | 5.7001 ± 0.0001 Å |
| b | 9.0939 ± 0.0003 Å |
| c | 11.3003 ± 0.0004 Å |
| α | 77.722 ± 0.0013° |
| β | 75.574 ± 0.0013° |
| γ | 82.581 ± 0.0019° |
| Cell volume | 552.52 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.23 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103804 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209775 (current) | 2018-08-16 | cif/7/ Updating bibliography in entries 7103804, 7113510. Marking entry 7113510 as a duplicate of entry 7103804. |
7113510.cif |
| 180249 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35. |
7113510.cif |
| 115099 | 2014-06-02 | cif/ Adding structures of 7113510 via cif-deposit CGI script. |
7113510.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.