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Information card for entry 7155841
Preview
| Coordinates | 7155841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-3-iodobut-2-enoic acid |
|---|---|
| Formula | C4 H5 I O2 |
| Calculated formula | C4 H5 I O2 |
| SMILES | C(=O)(/C=C(C)\I)O |
| Title of publication | 7-Step total synthesis of (+)-EBC-329: Photoisomerisation reveals new seco-casbane family member |
| Authors of publication | Vanden Berg, Timothy J.; Pinkerton, David M.; Williams, Craig M. |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 7.1646 ± 0.0006 Å |
| b | 5.8851 ± 0.0004 Å |
| c | 14.5753 ± 0.0014 Å |
| α | 90° |
| β | 93.051 ± 0.009° |
| γ | 90° |
| Cell volume | 613.69 ± 0.09 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199849 (current) | 2017-08-19 | cif/ Adding structures of 7155841 via cif-deposit CGI script. |
7155841.cif |
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