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Information card for entry 1554755
Preview
| Coordinates | 1554755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KCE2 |
|---|---|
| Formula | C22 H25 O5 P |
| Calculated formula | C22 H25 O5 P |
| SMILES | P1(=O)(Oc2ccccc2c2c1cc(c1c2CCC1)C(=O)OCCCC)OCC |
| Title of publication | Alkenylation of phosphacoumarins via aerobic oxidative Heck reactions and their synthetic application to fluorescent benzophosphacoumarins. |
| Authors of publication | Kim, Cheol-Eui; Son, Jeong-Yu; Shin, Seohyun; Seo, Boram; Lee, Phil Ho |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 908 - 911 |
| a | 7.8931 ± 0.0002 Å |
| b | 9.4542 ± 0.0002 Å |
| c | 14.3399 ± 0.0004 Å |
| α | 89.1605 ± 0.0015° |
| β | 82.9814 ± 0.0016° |
| γ | 69.4905 ± 0.0014° |
| Cell volume | 994.29 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction 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 all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.2068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1554755.cif |
| 238103 | 2019-11-24 | cif/ Adding structures of 1554755 via cif-deposit CGI script. |
1554755.cif |
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Users of the data should acknowledge the original authors of the
structural data.