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Information card for entry 1543090
Preview
| Coordinates | 1543090.cif |
|---|---|
| Structure factors | 1543090.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(2-Hydroxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one |
|---|---|
| Formula | C13 H10 N2 O5 |
| Calculated formula | C13 H10 N2 O5 |
| SMILES | O=C(c1cc(N(=O)=O)c(=O)n(c1)C)c1ccccc1O |
| Title of publication | 5-(2-Hydroxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one |
| Authors of publication | Vimala, G.; Poomathi, N.; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160527 |
| a | 7.4998 ± 0.0008 Å |
| b | 13.835 ± 0.0014 Å |
| c | 12.2324 ± 0.0012 Å |
| α | 90° |
| β | 107.474 ± 0.004° |
| γ | 90° |
| Cell volume | 1210.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182051 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 1543090 via cif-deposit CGI script. |
1543090.cif 1543090.hkl |
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Users of the data should acknowledge the original authors of the
structural data.