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Information card for entry 1545994
Preview
| Coordinates | 1545994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 Cl N2 O7 S |
|---|---|
| Calculated formula | C23 H17 Cl N2 O7 S |
| SMILES | S(=O)(=O)(N1C(=O)c2c([C@@H](C(=O)OC)[C@@H]1c1ccc(Cl)cc1)cccc2)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C(=O)c2c([C@H](C(=O)OC)[C@H]1c1ccc(Cl)cc1)cccc2)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 | 9.1593 ± 0.0007 Å |
| b | 11.0566 ± 0.0008 Å |
| c | 12.405 ± 0.0009 Å |
| α | 64.95 ± 0.001° |
| β | 76.98 ± 0.001° |
| γ | 89.327 ± 0.001° |
| Cell volume | 1103.85 ± 0.14 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1545994.cif |
| 197485 | 2017-06-05 | cif/ Updating files of 1545994, 1545995 Original log message: Adding full bibliography for 1545994--1545995.cif. |
1545994.cif |
| 196540 | 2017-05-06 | cif/ Adding structures of 1545994 via cif-deposit CGI script. |
1545994.cif |
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Users of the data should acknowledge the original authors of the
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