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Information card for entry 1543141
Preview
| Coordinates | 1543141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H38 Cl2 F3 N2 O7 P S |
|---|---|
| Calculated formula | C52 H38 Cl2 F3 N2 O7 P S |
| SMILES | ClCCl.S(=O)(=O)([O-])C(F)(F)F.P1(=O)(Oc2c(c3ccc(c4ccccc4)cc3)cc3c(c2c2c(O1)c(cc1ccccc21)c1ccc(cc1)c1ccccc1)cccc3)Nc1[nH+]ccc(OC)c1 |
| Title of publication | Chiral Pyridinium Phosphoramide as a Dual Brønsted Acid Catalyst for Enantioselective Diels-Alder Reaction. |
| Authors of publication | Nishikawa, Yasuhiro; Nakano, Saki; Tahira, Yuu; Terazawa, Kanako; Yamazaki, Ken; Kitamura, Chitoshi; Hara, Osamu |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2004 - 2007 |
| a | 13.4369 ± 0.001 Å |
| b | 13.7007 ± 0.0009 Å |
| c | 15.474 ± 0.0011 Å |
| α | 71.074 ± 0.005° |
| β | 67.743 ± 0.005° |
| γ | 66.374 ± 0.005° |
| Cell volume | 2364.9 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543141.cif |
| 187984 | 2016-11-06 | cif/ Updating files of 1543141 Original log message: Adding full bibliography for 1543141.cif. |
1543141.cif |
| 182206 | 2016-04-20 | cif/ Adding structures of 1543141 via cif-deposit CGI script. |
1543141.cif |
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Users of the data should acknowledge the original authors of the
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