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Information card for entry 7154999
Preview
| Coordinates | 7154999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N O3 S2 |
|---|---|
| Calculated formula | C16 H15 N O3 S2 |
| SMILES | s1cccc1c1oc(cc1NS(=O)(=O)c1ccc(cc1)C)C |
| Title of publication | Facile synthesis of substituted 3-aminofurans through a tandem reaction of N-sulfonyl-1,2,3-triazoles with propargyl alcohols. |
| Authors of publication | Cheng, Xing; Yu, Yinghua; Mao, Zhifeng; Chen, Jianxin; Huang, Xueliang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 3878 - 3882 |
| a | 8.6713 ± 0.0017 Å |
| b | 9.4094 ± 0.0019 Å |
| c | 11.261 ± 0.002 Å |
| α | 104.56 ± 0.03° |
| β | 93.63 ± 0.03° |
| γ | 110.49 ± 0.03° |
| Cell volume | 821.4 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154999.cif |
| 205752 | 2018-01-26 | cif/7 Fixing some Z values and formulae |
7154999.cif |
| 182785 | 2016-05-06 | cif/ Updating files of 7154999, 7155000, 7155001 Original log message: Adding full bibliography for 7154999--7155001.cif. |
7154999.cif |
| 177120 | 2016-03-02 | cif/ Adding structures of 7154999, 7155000, 7155001 via cif-deposit CGI script. |
7154999.cif |
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Users of the data should acknowledge the original authors of the
structural data.