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Information card for entry 8105669
Preview
| Coordinates | 8105669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H9 N O3 S |
|---|---|
| Calculated formula | C8 H9 N O3 S |
| SMILES | C(CSc1ccc(cc1)N(=O)=O)O |
| Title of publication | Crystal structure of 2-((4-nitrophenyl)thio)ethan-1-ol, C8H9NO3S |
| Authors of publication | Lv, Mu-Xuan; Bian, Lin-Yan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 429 - 430 |
| a | 6.984 ± 0.004 Å |
| b | 7.494 ± 0.004 Å |
| c | 9.174 ± 0.005 Å |
| α | 97.249 ± 0.009° |
| β | 95.155 ± 0.008° |
| γ | 108.515 ± 0.008° |
| Cell volume | 447.3 ± 0.4 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1547 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276745 (current) | 2022-07-11 | cif/ Adding structures of 8105669 via cif-deposit CGI script. |
8105669.cif |
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Users of the data should acknowledge the original authors of the
structural data.