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Information card for entry 1545307
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| Coordinates | 1545307.cif |
|---|---|
| Structure factors | 1545307.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate |
|---|---|
| Formula | C10 H15 N O5 |
| Calculated formula | C10 H15 N O5 |
| SMILES | [O-]C(=O)[C@H]([NH2+]Cc1ccc(O)cc1)CO.O |
| Title of publication | 3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate |
| Authors of publication | Gao, Min; Lu, Li-Ping |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170271 |
| a | 5.514 ± 0.0011 Å |
| b | 12.418 ± 0.003 Å |
| c | 15.372 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1052.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.72 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192434 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 1545307 via cif-deposit CGI script. |
1545307.cif 1545307.hkl |
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Users of the data should acknowledge the original authors of the
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