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Information card for entry 7129932
Preview
| Coordinates | 7129932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H29 N3 O S |
|---|---|
| Calculated formula | C25 H29 N3 O S |
| SMILES | s1c2CC[C@@H](C(c2c2ccccc12)(C)C)CNc1ncccc1C(=O)N1CCCC1 |
| Title of publication | Ir-catalyzed cyclization of α,ω-dienes with an N-methyl group via two C–H activation steps |
| Authors of publication | Tanaka, Katsumasa; Hattori, Hiroshi; Yabe, Ryota; Nishimura, Takahiro |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 7.764 ± 0.003 Å |
| b | 15.357 ± 0.005 Å |
| c | 18.436 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2198.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274402 (current) | 2022-04-07 | cif/ Adding structures of 7129931, 7129932 via cif-deposit CGI script. |
7129932.cif |
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