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Information card for entry 4032020
Preview
| Coordinates | 4032020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PNU-143663 29580-jff-20B |
|---|---|
| Formula | C10 H14 O4 |
| Calculated formula | C10 H14 O4 |
| SMILES | [C@@H]12[C@](O)(C(=O)C[C@@H](C1(C)C)C2)C(=O)O |
| Title of publication | Ensemble of Pinanones from the Permanganate Oxidation of Myrtenal. |
| Authors of publication | Clay, Julia M.; Hesek, Dusan; Oliver, Allen G.; Lee, Mijoon; Fisher, Jed F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5705 - 5709 |
| a | 6.968 ± 0.005 Å |
| b | 8.073 ± 0.005 Å |
| c | 17.744 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 998.1 ± 1.1 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0648 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections | 1.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032020.cif |
| 184171 | 2016-07-04 | cif/ Adding structures of 4032020, 4032021 via cif-deposit CGI script. |
4032020.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.