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Information card for entry 1546917
Preview
| Coordinates | 1546917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 I2 O2 |
|---|---|
| Calculated formula | C8 H12 I2 O2 |
| SMILES | IC[C@]1(OC(=O)C[C@H]1CCI)C |
| Title of publication | Total Synthesis of Schilancidilactones A, B and Schilancitrilactone A, 20-epi-Schilancitrilactone A via Late-stage Nickel-catalyzed cross coupling |
| Authors of publication | Wang, Hengtao; Zhang, Xiunan; tang, pingping |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 7.2879 ± 0.0003 Å |
| b | 11.3154 ± 0.0005 Å |
| c | 13.6084 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1122.22 ± 0.08 Å3 |
| Cell temperature | 135 ± 0.1 K |
| Ambient diffraction temperature | 135 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0321 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200013 (current) | 2017-08-31 | cif/ Adding structures of 1546916, 1546917 via cif-deposit CGI script. |
1546917.cif |
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Users of the data should acknowledge the original authors of the
structural data.