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Information card for entry 8106129
Preview
| Coordinates | 8106129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N O3 |
|---|---|
| Calculated formula | C16 H17 N O3 |
| SMILES | c1(cc(ccc1)C[NH2+]C(CC(=O)[O-])c1ccccc1)O |
| Title of publication | Crystal Structure of 3-((3-hydroxybenzyl)ammonio)-3-phenylpropanoate, C16H17NO3 |
| Authors of publication | Wang, Wan-Wan; Chen, Xing-Ying; Wu, Wei-Na |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 2 |
| Pages of publication | 289 - 290 |
| a | 10.347 ± 0.0003 Å |
| b | 7.9347 ± 0.0002 Å |
| c | 17.0947 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1403.48 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279349 (current) | 2022-11-17 | cif/ Adding structures of 8106129 via cif-deposit CGI script. |
8106129.cif |
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