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Information card for entry 7123347
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| Coordinates | 7123347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-methoxyphenyl)-1,7,9-triphenyl-3-tosyloctahydro-1H-purine |
|---|---|
| Formula | C37 H36 N4 O3 S |
| Calculated formula | C37 H36 N4 O3 S |
| Title of publication | Rhodium(II)-catalyzed annulation of N-sulfonyl-1,2,3-triazoles with 1,3,5-triazinanes to produce octahydro-1H-purine derivatives: A combined experimental and computational study |
| Authors of publication | Ge, Jiemin; Wu, Xueli; Bao, Xiaoguang |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 9.503 ± 0.006 Å |
| b | 10.244 ± 0.007 Å |
| c | 17.165 ± 0.011 Å |
| α | 74.55 ± 0.02° |
| β | 87.703 ± 0.015° |
| γ | 79.93 ± 0.02° |
| Cell volume | 1585.8 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214831 (current) | 2019-04-30 | cif/ Adding structures of 7123347 via cif-deposit CGI script. |
7123347.cif |
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