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Information card for entry 8105487
Preview
| Coordinates | 8105487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N2 O6 |
|---|---|
| Calculated formula | C12 H14 N2 O6 |
| SMILES | OC(=O)CCCC(=O)Nc1ccc(OC)cc1N(=O)=O |
| Title of publication | Crystal structure of 4-[(4-methoxy-2-nitrophenyl)carbamoyl]butanoic acid, C12H14N2O6 |
| Authors of publication | Hanifa, Bibi; Sirajuddin, Muhammad; Lo, Kong Mun; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 6 |
| Pages of publication | 1435 - 1437 |
| a | 4.8835 ± 0.0004 Å |
| b | 9.2111 ± 0.0007 Å |
| c | 14.6655 ± 0.0007 Å |
| α | 76.135 ± 0.005° |
| β | 82.693 ± 0.006° |
| γ | 87.379 ± 0.007° |
| Cell volume | 635.19 ± 0.08 Å3 |
| Cell temperature | 293 ± 1 K |
| Ambient diffraction temperature | 293 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276218 (current) | 2022-06-24 | cif/ Adding structures of 8105487 via cif-deposit CGI script. |
8105487.cif |
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Users of the data should acknowledge the original authors of the
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