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Information card for entry 1555595
Preview
| Coordinates | 1555595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 Cl F3 N O4 |
|---|---|
| Calculated formula | C24 H21 Cl F3 N O4 |
| SMILES | O=C(/C=C(c1c2c(n(c1)C(=O)OC(C)(C)C)ccc(Cl)c2)/C(F)(F)F)c1ccc(OC)cc1 |
| Title of publication | Asymmetric Synthesis of CF3- and Indole-Containing Thiochromanes via a Squaramide-Catalyzed Michael-Aldol Reaction. |
| Authors of publication | Zhu, Yuanyuan; Dong, Zhenghao; Cheng, Xin; Zhong, Xiaoling; Liu, Xiaolin; Lin, Li; Shen, Zhiqiang; Yang, Peiju; Li, Yuan; Wang, Hailin; Yan, Wenjin; Wang, Kairong; Wang, Rui |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3546 - 3549 |
| a | 26.236 ± 0.003 Å |
| b | 8.1806 ± 0.0011 Å |
| c | 21.79 ± 0.003 Å |
| α | 90° |
| β | 100.102 ± 0.002° |
| γ | 90° |
| Cell volume | 4604.2 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555595.cif |
| 238926 | 2019-11-24 | cif/ Adding structures of 1555595 via cif-deposit CGI script. |
1555595.cif |
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Users of the data should acknowledge the original authors of the
structural data.