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Information card for entry 1523944
Preview
| Coordinates | 1523944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H30 N2 O4 S4 |
|---|---|
| Calculated formula | C32 H30 N2 O4 S4 |
| SMILES | S(C1=CN(S(=O)(=O)c2ccc(cc2)C)C(Sc2ccccc2)(CC1)/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | Tandem 1,2-sulfur migration and (aza)-Diels–Alder reaction of β-thio-α-diazoimines: rhodium catalyzed synthesis of (fused)-polyhydropyridines, and cyclohexenes |
| Authors of publication | Yadagiri, Dongari; Anbarasan, Pazhamalai |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5847 |
| a | 11.2966 ± 0.0002 Å |
| b | 12.1022 ± 0.0003 Å |
| c | 12.7036 ± 0.0003 Å |
| α | 85.244 ± 0.001° |
| β | 70.619 ± 0.001° |
| γ | 77.661 ± 0.001° |
| Cell volume | 1600.36 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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 |
|---|---|---|---|
| 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. |
1523944.cif |
| 171425 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
1523944.cif |
| 170927 | 2015-12-09 | cif/ Updating files of 1523944 Original log message: Adding full bibliography for 1523944.cif. |
1523944.cif |
| 144568 | 2015-07-11 | cif/ Adding structures of 1523944 via cif-deposit CGI script. |
1523944.cif |
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Users of the data should acknowledge the original authors of the
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