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Information card for entry 4123665
Preview
| Coordinates | 4123665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | AM-I-116B |
|---|---|
| Chemical name | sarpong79 |
| Formula | C10 H16 O3 |
| Calculated formula | C10 H16 O3 |
| SMILES | [C@@]1([C@@H]2CC(=O)[C@]1([C@H](C2)O)C)(C)CO |
| Title of publication | Selective C-C and C-h bond activation/cleavage of pinene derivatives: synthesis of enantiopure cyclohexenone scaffolds and mechanistic insights. |
| Authors of publication | Masarwa, Ahmad; Weber, Manuel; Sarpong, Richmond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6327 - 6334 |
| a | 6.94 ± 0.0004 Å |
| b | 12.1429 ± 0.0007 Å |
| c | 11.5499 ± 0.0006 Å |
| α | 90° |
| β | 93.316 ± 0.002° |
| γ | 90° |
| Cell volume | 971.7 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0256 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123665.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4123665.cif |
| 138247 | 2015-06-05 | cif/ Updating files of 4123577, 4123578, 4123665, 4123666, 4123667, 4123668, 4123669 Original log message: Adding full bibliography for 4123577--4123669.cif. |
4123665.cif |
| 136792 | 2015-05-18 | cif/ Adding structures of 4123665 via cif-deposit CGI script. |
4123665.cif |
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Users of the data should acknowledge the original authors of the
structural data.