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Information card for entry 8106738
Preview
| Coordinates | 8106738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 O4 |
|---|---|
| Calculated formula | C11 H12 O4 |
| SMILES | OC(=O)[C@H](CC(=O)O)Cc1ccccc1 |
| Title of publication | The crystal structure of (S)-2-benzylsuccinic acid, C11H12O4 |
| Authors of publication | Zhang, Yun-Peng; Li, Bing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 6 |
| Pages of publication | 975 - 976 |
| a | 9.922 ± 0.002 Å |
| b | 9.96 ± 0.002 Å |
| c | 10.967 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1083.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0986 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280841 (current) | 2023-02-09 | cif/ Adding structures of 8106738 via cif-deposit CGI script. |
8106738.cif |
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Users of the data should acknowledge the original authors of the
structural data.