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Information card for entry 7122367
Preview
| Coordinates | 7122367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 N O2 S |
|---|---|
| Calculated formula | C31 H27 N O2 S |
| Title of publication | Synthesis of multisubstituted pyrroles by nickel-catalyzed arylative cyclizations of N-tosyl alkynamides. |
| Authors of publication | Gillbard, Simone M.; Chung, Chieh-Hsu; Karad, Somnath Narayan; Panchal, Heena; Lewis, William; Lam, Hon Wai |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 83 |
| Pages of publication | 11769 - 11772 |
| a | 6.8229 ± 0.0003 Å |
| b | 24.8007 ± 0.0012 Å |
| c | 15.1265 ± 0.0007 Å |
| α | 90° |
| β | 100.932 ± 0.004° |
| γ | 90° |
| Cell volume | 2513.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122367.cif |
| 228095 | 2019-11-17 | cif/ Updating files of 7122367 Original log message: Adding full bibliography for 7122367.cif. |
7122367.cif |
| 211124 | 2018-09-23 | cif/ Adding structures of 7122367 via cif-deposit CGI script. |
7122367.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.