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Information card for entry 2239384
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| Coordinates | 2239384.cif |
|---|---|
| Structure factors | 2239384.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-formyl-2-nitrophenyl benzoate |
|---|---|
| Chemical name | 4-Formyl-2-nitrophenyl benzoate |
| Formula | C14 H9 N O5 |
| Calculated formula | C14 H9 N O5 |
| SMILES | O=C(Oc1c(N(=O)=O)cc(cc1)C=O)c1ccccc1 |
| Title of publication | 4-Formyl-2-nitrophenyl benzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o268 |
| a | 11.3478 ± 0.0011 Å |
| b | 3.7101 ± 0.0005 Å |
| c | 27.723 ± 0.002 Å |
| α | 90° |
| β | 94.979 ± 0.009° |
| γ | 90° |
| Cell volume | 1162.8 ± 0.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0979 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239384.cif 2239384.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239384.cif 2239384.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239384.cif 2239384.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239384.cif 2239384.hkl |
| 110667 | 2014-04-19 | cif/ hkl/ Adding structures of 2239384 via cif-deposit CGI script. |
2239384.cif 2239384.hkl |
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