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Information card for entry 1547985
Preview
| Coordinates | 1547985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N O2 S |
|---|---|
| Calculated formula | C15 H15 N O2 S |
| SMILES | c1ccccc1C(c1ccccc1)S(CC(=O)N)=O |
| Title of publication | Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed enantioselective sulfoxidation |
| Authors of publication | Lili Zong; Chao Wang; Adhitya Mangala Putra Moeljadi; Xinyi Ye; Rakesh Ganguly; Yongxin Li; Hajime Hirao; Choon-Hong Tan |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 13455 |
| a | 5.6324 ± 0.0003 Å |
| b | 26.1594 ± 0.0016 Å |
| c | 9.3139 ± 0.0005 Å |
| α | 90° |
| β | 105.68 ± 0.0019° |
| γ | 90° |
| Cell volume | 1321.25 ± 0.13 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1547985.cif |
| 203074 | 2017-11-10 | cif/ Adding structures of 1547985 via cif-deposit CGI script. |
1547985.cif |
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Users of the data should acknowledge the original authors of the
structural data.