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Information card for entry 2238887
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| Coordinates | 2238887.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-Formyl-2-nitrophenyl 2-chlorobenzoate |
|---|---|
| Formula | C14 H8 Cl N O5 |
| Calculated formula | C14 H8 Cl N O5 |
| SMILES | Clc1c(cccc1)C(=O)Oc1ccc(cc1N(=O)=O)C=O |
| Title of publication | 4-Formyl-2-nitrophenyl 2-chlorobenzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1806 |
| a | 16.2367 ± 0.0007 Å |
| b | 7.1047 ± 0.0002 Å |
| c | 11.4018 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1315.28 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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