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Information card for entry 1543112
Preview
| Coordinates | 1543112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H36 Cl N O10 |
|---|---|
| Calculated formula | C31 H36 Cl N O10 |
| Title of publication | Rhodium-Catalyzed Atroposelective [2 + 2 + 2] Cycloaddition of Ortho-Substituted Phenyl Diynes with Nitriles: Effect of Ortho Substituents on Regio- and Enantioselectivity. |
| Authors of publication | Kashima, Kenichi; Teraoka, Kota; Uekusa, Hidehiro; Shibata, Yu; Tanaka, Ken |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2170 - 2173 |
| a | 8.8859 ± 0.0002 Å |
| b | 26.1897 ± 0.0005 Å |
| c | 13.3329 ± 0.0002 Å |
| α | 90° |
| β | 91.416 ± 0.001° |
| γ | 90° |
| Cell volume | 3101.87 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543112.cif |
| 184996 | 2016-08-05 | cif/ Updating files of 1543112 Original log message: Adding full bibliography for 1543112.cif. |
1543112.cif |
| 182121 | 2016-04-15 | cif/ Adding structures of 1543112 via cif-deposit CGI script. |
1543112.cif |
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Users of the data should acknowledge the original authors of the
structural data.