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Information card for entry 1531174
Preview
| Coordinates | 1531174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 N2 O4 S2 |
|---|---|
| Calculated formula | C28 H26 N2 O4 S2 |
| SMILES | S([C@H](c1ccccc1)[C@@H](N(=O)=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 |
| Title of publication | Asymmetric Multicomponent Sulfa-Michael/Mannich Cascade Reaction: Synthetic Access to 1,2-Diamino-3-Organosulfur Compounds and 2-Nitro Allylic Amines. |
| Authors of publication | Hou, Wenduan; Wei, Qi; Liu, Guisheng; Chen, Jing; Guo, Jing; Peng, Yungui |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4870 - 4873 |
| a | 5.35547 ± 0.00005 Å |
| b | 17.35361 ± 0.00013 Å |
| c | 27.184 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2526.39 ± 0.04 Å3 |
| Cell temperature | 284.46 ± 0.1 K |
| Ambient diffraction temperature | 284.46 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1531174.cif |
| 160567 | 2015-10-06 | cif/ Updating files of 1531166, 1531170, 1531174 Original log message: Adding full bibliography for 1531166--1531174.cif. |
1531174.cif |
| 156524 | 2015-09-17 | cif/ Adding structures of 1531174 via cif-deposit CGI script. |
1531174.cif |
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Users of the data should acknowledge the original authors of the
structural data.