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Information card for entry 1559889
Preview
| Coordinates | 1559889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H18 O8 |
|---|---|
| Calculated formula | C14 H18 O8 |
| SMILES | C1=C[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Title of publication | Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes |
| Authors of publication | Joffrin, Amélie M.; Saunders, Alex M.; Barneda, David; Flemington, Vikki; Thompson, Amber L.; Sanganee, Hitesh J.; Conway, Stuart J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 2549 - 2557 |
| a | 10.4164 ± 0.0002 Å |
| b | 6.6513 ± 0.0002 Å |
| c | 11.2592 ± 0.0002 Å |
| α | 90° |
| β | 96.9535 ± 0.0017° |
| γ | 90° |
| Cell volume | 774.33 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for all reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0108 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559889.cif |
| 262547 | 2021-03-05 | cif/ Updating files of 1559888, 1559889 Original log message: Adding full bibliography for 1559888--1559889.cif. |
1559889.cif |
| 260276 | 2020-12-31 | cif/ Adding structures of 1559888, 1559889 via cif-deposit CGI script. |
1559889.cif |
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Users of the data should acknowledge the original authors of the
structural data.