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Information card for entry 1529397
Preview
| Coordinates | 1529397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H14 Cl I O4 |
|---|---|
| Calculated formula | C11 H14 Cl I O4 |
| SMILES | IC1=C[C@H](Cl)[C@@H](OC(=O)C)[C@@H]2OC(O[C@H]12)(C)C |
| Title of publication | Chemoenzymatic Synthesis of (+)-Asperpentyn and the Enantiomer of the Structure Assigned to Aspergillusol A. |
| Authors of publication | Lan, Ping; White, Lauren E.; Taher, Ehab S.; Guest, Prudence E.; Banwell, Martin G.; Willis, Anthony C. |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 8 |
| Pages of publication | 1963 - 1968 |
| a | 5.5023 ± 0.0001 Å |
| b | 8.005 ± 0.0002 Å |
| c | 31.0282 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1366.67 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for all reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529397.cif |
| 154673 | 2015-09-06 | cif/ Updating files of 1529395, 1529396, 1529397 Original log message: Adding full bibliography for 1529395--1529397.cif. |
1529397.cif |
| 153442 | 2015-08-15 | cif/ Adding structures of 1529397 via cif-deposit CGI script. |
1529397.cif |
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Users of the data should acknowledge the original authors of the
structural data.