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Information card for entry 1571767
Preview
| Coordinates | 1571767.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (<i>S</i>)-2-Carboxyethyl <i>L</i>-cysteinyl sulfone |
|---|---|
| Chemical name | (2<i>S</i>)-2-Azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate |
| Formula | C6 H11 N O6 S |
| Calculated formula | C6 H11 N O6 S |
| Title of publication | (S)-2-Carboxyethyl L-cysteinyl sulfone |
| Authors of publication | Waters, James K.; Kelley, Steven P.; Mossine, Valeri V.; Mawhinney, Thomas P. |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 5 |
| a | 4.8838 ± 0.0002 Å |
| b | 18.3867 ± 0.0007 Å |
| c | 5.1522 ± 0.0002 Å |
| α | 90° |
| β | 110.325 ± 0.0016° |
| γ | 90° |
| Cell volume | 433.85 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.019 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292165 (current) | 2024-06-01 | cif/ Adding structures of 1571767 via cif-deposit CGI script. |
1571767.cif |
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