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Information card for entry 7208458
Preview
| Coordinates | 7208458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-Acetyl-L-Cysteine |
|---|---|
| Formula | C5 H9 N O3 S |
| Calculated formula | C5 H9 N O3 S |
| SMILES | SC[C@H](NC(=O)C)C(=O)O |
| Title of publication | Stabilizing structures of cysteine-containing crystals with respect to variations of temperature and pressure by immobilizing amino acid side chains |
| Authors of publication | Minkov, Vasily S.; Boldyreva, Elena V.; Drebushchak, Tatiana N.; Görbitz, Carl Henrik |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5943 |
| a | 5.07618 ± 0.00015 Å |
| b | 5.8583 ± 0.0002 Å |
| c | 6.5043 ± 0.0002 Å |
| α | 96.3 ± 0.003° |
| β | 103.661 ± 0.003° |
| γ | 102.203 ± 0.003° |
| Cell volume | 181.091 ± 0.011 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180415 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/84. |
7208458.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208458.cif |
| 66463 | 2012-09-11 | cif/ Adding structures of 7208440, 7208441, 7208442, 7208443, 7208444, 7208445, 7208446, 7208447, 7208448, 7208449, 7208450, 7208451, 7208452, 7208453, 7208454, 7208455, 7208456, 7208457, 7208458, 7208459, 7208460, 7208461 via cif-deposit CGI script. |
7208458.cif |
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Users of the data should acknowledge the original authors of the
structural data.