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Information card for entry 4131742
Preview
| Coordinates | 4131742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H19 N O3 |
|---|---|
| Calculated formula | C14 H19 N O3 |
| SMILES | O=C(OC)[C@]1([C@H]2[C@](C#N)(CCC2=O)CC[C@H]1C)C |
| Title of publication | Development of a Modular Synthetic Route to (+)-Pleuromutilin, (+)-12-epi-Mutilins, and Related Structures. |
| Authors of publication | Zeng, Mingshuo; Murphy, Stephen K.; Herzon, Seth B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 45 |
| Pages of publication | 16377 - 16388 |
| a | 8.7851 ± 0.0006 Å |
| b | 7.3139 ± 0.0005 Å |
| c | 10.2839 ± 0.0007 Å |
| α | 90° |
| β | 90.77 ± 0.004° |
| γ | 90° |
| Cell volume | 660.72 ± 0.08 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0283 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131742.cif |
| 241911 | 2019-11-25 | cif/ Adding structures of 4131742 via cif-deposit CGI script. |
4131742.cif |
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Users of the data should acknowledge the original authors of the
structural data.