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Information card for entry 2200186
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| Coordinates | 2200186.cif |
|---|---|
| Structure factors | 2200186.hkl |
| Original IUCr paper | HTML |
| Formula | C20 H28 O4 |
|---|---|
| Calculated formula | C20 H28 O4 |
| SMILES | O(C(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C)[C@H]1C#CCCCCCCC1 |
| Title of publication | Cyclodec-2'-ynyl (1<i>S</i>,1'<i>R</i>)-(–)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate |
| Authors of publication | Zelder, Claudia; Schürmann, Markus; Preut, Hans; Krause, Norbert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 3 |
| Pages of publication | o216 - o217 |
| a | 6.564 ± 0.0003 Å |
| b | 9.7316 ± 0.0005 Å |
| c | 28.4686 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1818.52 ± 0.15 Å3 |
| Cell temperature | 291 ± 1 K |
| Ambient diffraction temperature | 291 ± 1 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 | 0.1312 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.