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Information card for entry 2214310
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| Coordinates | 2214310.cif |
|---|---|
| Structure factors | 2214310.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2,6-dihydroxy-3-nitrobenzoate |
|---|---|
| Formula | C8 H7 N O6 |
| Calculated formula | C8 H7 N O6 |
| SMILES | N(=O)(=O)c1c(O)c(c(O)cc1)C(=O)OC |
| Title of publication | Methyl 2,6-dihydroxy-3-nitrobenzoate |
| Authors of publication | Sonar, Vijayakumar N.; M. Venkatraj; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3227 - o3227 |
| a | 3.8681 ± 0.0002 Å |
| b | 18.3596 ± 0.0005 Å |
| c | 12.0186 ± 0.0009 Å |
| α | 90° |
| β | 91.682 ± 0.002° |
| γ | 90° |
| Cell volume | 853.15 ± 0.08 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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