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Information card for entry 4036197
Preview
| Coordinates | 4036197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O4 |
|---|---|
| Calculated formula | C17 H20 O4 |
| SMILES | C1(=C(C)C)[C@@H]2CC[C@H]1[C@]13[C@H]4CC[C@@H]([C@]21C(=O)OC3=O)C4O |
| Title of publication | Synthesis of a Tight Intramolecular OH···Olefin Interaction, Probed by IR, (1)H NMR, and Quantum Chemistry. |
| Authors of publication | Struble, Mark D.; Holl, Maxwell Gargiulo; Coombs, Gavin; Siegler, Maxime A.; Lectka, Thomas |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4803 - 4807 |
| a | 9.57757 ± 0.00016 Å |
| b | 11.68339 ± 0.00018 Å |
| c | 12.569 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1406.45 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4036197.cif |
| 234376 | 2019-11-23 | cif/ Adding structures of 4036197 via cif-deposit CGI script. |
4036197.cif |
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Users of the data should acknowledge the original authors of the
structural data.