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Information card for entry 7232857
Preview
| Coordinates | 7232857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | IIa |
|---|---|
| Chemical name | Phenyl pyrazine-2-carboxylate (IIa) |
| Formula | C11 H8 N2 O2 |
| Calculated formula | C11 H8 N2 O2 |
| Title of publication | Orientation-dependent conformational polymorphs in two similar pyridine/pyrazine phenolic esters |
| Authors of publication | Samie, Ali; Salimi, Alireza |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 24 |
| Pages of publication | 3721 |
| a | 5.767 ± 0.005 Å |
| b | 10.249 ± 0.009 Å |
| c | 16.039 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 948 ± 1.4 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232857.cif |
| 223476 | 2019-11-07 | cif/ Updating files of 7232857, 7232858, 7232859, 7232860 Original log message: Adding full bibliography for 7232857--7232860.cif. |
7232857.cif |
| 215670 | 2019-06-04 | cif/ Adding structures of 7232857, 7232858, 7232859, 7232860 via cif-deposit CGI script. |
7232857.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.