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Information card for entry 1545995
Preview
| Coordinates | 1545995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 N3 O7 S |
|---|---|
| Calculated formula | C24 H17 N3 O7 S |
| SMILES | S(=O)(=O)(N1[C@H](c2ccc(cc2)C#N)[C@H](c2c(C1=O)cccc2)C(=O)OC)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1[C@@H](c2ccc(cc2)C#N)[C@@H](c2c(C1=O)cccc2)C(=O)OC)c1ccc(N(=O)=O)cc1 |
| Title of publication | Diastereoselective Base-Catalyzed Formal [4 + 2] Cycloadditions of N-Sulfonyl Imines and Cyclic Anhydrides. |
| Authors of publication | Laws, Stephen W.; Moore, Lucas C.; Di Maso, Michael J.; Nguyen, Q Nhu N; Tantillo, Dean J.; Shaw, Jared T. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2466 - 2469 |
| a | 13.7214 ± 0.0014 Å |
| b | 9.2266 ± 0.0009 Å |
| c | 34.566 ± 0.004 Å |
| α | 90° |
| β | 91.593 ± 0.002° |
| γ | 90° |
| Cell volume | 4374.4 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1545995.cif |
| 197485 | 2017-06-05 | cif/ Updating files of 1545994, 1545995 Original log message: Adding full bibliography for 1545994--1545995.cif. |
1545995.cif |
| 196541 | 2017-05-06 | cif/ Adding structures of 1545995 via cif-deposit CGI script. |
1545995.cif |
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