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Information card for entry 4029617
Preview
| Coordinates | 4029617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 O3 |
|---|---|
| Calculated formula | C9 H10 O3 |
| SMILES | O1CC(=O)CCCCC#CC1=O |
| Title of publication | Fragmentation of Bicyclic γ-Silyloxy-β-hydroxy-α-diazolactones as an Approach to Ynolides. |
| Authors of publication | Bayir, Ali; Brewer, Matthias |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6037 - 6046 |
| a | 9.1941 ± 0.0014 Å |
| b | 6.6988 ± 0.001 Å |
| c | 13.353 ± 0.002 Å |
| α | 90° |
| β | 98.298 ± 0.002° |
| γ | 90° |
| Cell volume | 813.8 ± 0.2 Å3 |
| Cell temperature | 135 ± 2 K |
| Ambient diffraction temperature | 135 ± 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029617.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029617.cif |
| 119180 | 2014-07-05 | cif/ Updating files of 4029617 Original log message: Adding full bibliography for 4029617.cif. |
4029617.cif |
| 116479 | 2014-06-13 | cif/ Adding structures of 4029617 via cif-deposit CGI script. |
4029617.cif |
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Users of the data should acknowledge the original authors of the
structural data.