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Information card for entry 8104900
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| Coordinates | 8104900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4-aminophenylsulfanyl)acetic acid |
|---|---|
| Chemical name | (4-aminothiophenoxy)acetic acid |
| Formula | C8 H9 N O2 S |
| Calculated formula | C8 H9 N O2 S |
| SMILES | S(CC(=O)[O-])c1ccc([NH3+])cc1 |
| Title of publication | Crystal structure of 2-((4-Aminophenyl)thio)acetic acid, C8H9NO2S |
| Authors of publication | Maritz, Marius; Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 125 - 127 |
| a | 6.6909 ± 0.0005 Å |
| b | 7.9787 ± 0.0006 Å |
| c | 8.5551 ± 0.0006 Å |
| α | 80.065 ± 0.003° |
| β | 68.175 ± 0.003° |
| γ | 77.676 ± 0.004° |
| Cell volume | 412.01 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0272 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274039 (current) | 2022-03-28 | cif/ Adding structures of 8104900 via cif-deposit CGI script. |
8104900.cif |
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Users of the data should acknowledge the original authors of the
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