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Information card for entry 1529421
Preview
| Coordinates | 1529421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 O4 |
|---|---|
| Calculated formula | C13 H18 O4 |
| SMILES | O1[C@@H](OCC)C[C@H](O)[C@H](O)[C@H]1c1ccccc1 |
| Title of publication | Stereoselective and Regiodivergent Allylic Suzuki-Miyaura Cross-Coupling of 2-Ethoxydihydropyranyl Boronates: Synthesis and Confirmation of Absolute Stereochemistry of Diospongin B. |
| Authors of publication | Rybak, Taras; Hall, Dennis G. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4156 - 4159 |
| a | 5.917 ± 0.0015 Å |
| b | 7.864 ± 0.002 Å |
| c | 13.651 ± 0.003 Å |
| α | 90° |
| β | 101.24 ± 0.003° |
| γ | 90° |
| Cell volume | 623 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529421.cif |
| 154793 | 2015-09-06 | cif/ Updating files of 1529421, 1529422 Original log message: Adding full bibliography for 1529421--1529422.cif. |
1529421.cif |
| 153559 | 2015-08-21 | cif/ Adding structures of 1529421 via cif-deposit CGI script. |
1529421.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.