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Information card for entry 7124455
Preview
| Coordinates | 7124455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N2 O7 S |
|---|---|
| Calculated formula | C16 H16 N2 O7 S |
| Title of publication | Pyridinium 1,4-Zwitterionic Thiolates as a useful Class of Sulfur-containing Synthons: Application to the Synthesis of 2,5-Dihydro-1,4,5-thiadiazepines |
| Authors of publication | Cheng, Bin; Li, Yuntong; Wang, Taimin; Zhang, Xinping; Li, Hui; Li, Yun; Zhai, HB |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 9.1191 ± 0.0007 Å |
| b | 26.9873 ± 0.0015 Å |
| c | 7.2702 ± 0.0005 Å |
| α | 90° |
| β | 105.108 ± 0.007° |
| γ | 90° |
| Cell volume | 1727.4 ± 0.2 Å3 |
| Cell temperature | 292.46 ± 0.1 K |
| Ambient diffraction temperature | 292.46 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7124455.cif |
| 223390 | 2019-11-06 | cif/ Adding structures of 7124454, 7124455 via cif-deposit CGI script. |
7124455.cif |
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Users of the data should acknowledge the original authors of the
structural data.