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Information card for entry 1529860
Preview
| Coordinates | 1529860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 Cl F3 N O4 |
|---|---|
| Calculated formula | C18 H13 Cl F3 N O4 |
| SMILES | Clc1cccc2c1O[C@@H]([C@@H](N(=O)=O)[C@@H]2CC(=O)c1ccccc1)C(F)(F)F |
| Title of publication | Highly Enantioselective Cascade Reaction Catalyzed by Squaramides: the Synthesis of CF3-Containing Chromanes. |
| Authors of publication | Zhu, Yuanyuan; Li, Xiaoyuan; Chen, Qiao; Su, Jinhuan; Jia, Fengjing; Qiu, Shuai; Ma, Mingxia; Sun, Quantao; Yan, Wenjin; Wang, Kairong; Wang, Rui |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3826 - 3829 |
| a | 10.916 ± 0.002 Å |
| b | 12.171 ± 0.002 Å |
| c | 27.176 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3610.6 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529860.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529860.cif |
| 154518 | 2015-09-05 | cif/ Adding structures of 1529860 via cif-deposit CGI script. |
1529860.cif |
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Users of the data should acknowledge the original authors of the
structural data.