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Information card for entry 1555596
Preview
| Coordinates | 1555596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 Cl F3 N O5 S |
|---|---|
| Calculated formula | C31 H27 Cl F3 N O5 S |
| SMILES | Clc1ccc2n(cc([C@]3(Sc4ccccc4[C@H](O)[C@H]3C(=O)c3ccc(OC)cc3)C(F)(F)F)c2c1)C(=O)OC(C)(C)C |
| 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 | 10.4656 ± 0.0003 Å |
| b | 10.4575 ± 0.0002 Å |
| c | 26.8799 ± 0.0005 Å |
| α | 90° |
| β | 89.999 ± 0.002° |
| γ | 90° |
| Cell volume | 2941.84 ± 0.12 Å3 |
| Cell temperature | 290.83 ± 0.1 K |
| Ambient diffraction temperature | 290.83 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| 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. |
1555596.cif |
| 238927 | 2019-11-24 | cif/ Adding structures of 1555596 via cif-deposit CGI script. |
1555596.cif |
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Users of the data should acknowledge the original authors of the
structural data.