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Information card for entry 7125902
Preview
| Coordinates | 7125902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H27 N O6 S |
|---|---|
| Calculated formula | C28 H27 N O6 S |
| Title of publication | Exploration of flow reaction conditions using machine-learning for enantioselective organocatalyzed Rauhut-Currier and [3+2] annulation sequence. |
| Authors of publication | Kondo, Masaru; Wathsala, H. D. P.; Sako, Makoto; Hanatani, Yutaro; Ishikawa, Kazunori; Hara, Satoshi; Takaai, Takayuki; Washio, Takashi; Takizawa, Shinobu; Sasai, Hiroaki |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 8 |
| Pages of publication | 1259 - 1262 |
| a | 9.34005 ± 0.00017 Å |
| b | 9.81274 ± 0.00018 Å |
| c | 26.8301 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2459.02 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54187 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. |
7125902.cif |
| 247544 | 2020-02-04 | cif/ Adding structures of 7125902 via cif-deposit CGI script. |
7125902.cif |
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Users of the data should acknowledge the original authors of the
structural data.