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Information card for entry 7155286
Preview
| Coordinates | 7155286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | K071 |
|---|---|
| Formula | C19 H23 N O5 |
| Calculated formula | C19 H23 N O5 |
| Title of publication | Enantioselective total synthesis of the highly selective sphingosine-1-receptor VPC01091 by the Heck desymmetrization of a non-activated cyclopentene-fused spiro-pyrrolidinone. |
| Authors of publication | Khan, Ismat Ullah; Kattela, Shivashankar; Hassan, Abbas; Correia, Carlos Roque Duarte |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 40 |
| Pages of publication | 9476 - 9480 |
| a | 12.0073 ± 0.0004 Å |
| b | 5.9225 ± 0.0002 Å |
| c | 13.6415 ± 0.0004 Å |
| α | 90° |
| β | 109.584 ± 0.001° |
| γ | 90° |
| Cell volume | 913.97 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155286.cif |
| 188304 | 2016-11-08 | cif/ Updating files of 7155286 Original log message: Adding full bibliography for 7155286.cif. |
7155286.cif |
| 186708 | 2016-09-22 | cif/ Adding structures of 7155286 via cif-deposit CGI script. |
7155286.cif |
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Users of the data should acknowledge the original authors of the
structural data.