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Information card for entry 2237328
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| Coordinates | 2237328.cif |
|---|---|
| Structure factors | 2237328.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2,4-dihydroxy-5-(4-nitrobenzamido)benzoate |
|---|---|
| Formula | C15 H12 N2 O7 |
| Calculated formula | C15 H12 N2 O7 |
| SMILES | O(C(=O)c1c(O)cc(O)c(NC(=O)c2ccc(N(=O)=O)cc2)c1)C |
| Title of publication | Methyl 2,4-dihydroxy-5-(4-nitrobenzamido)benzoate |
| Authors of publication | Naz, Syeda Sohaila; Islam, Nazar Ul; Tahir, M. Nawaz; Shah, Muhammad Raza |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o207 |
| a | 30.412 ± 0.006 Å |
| b | 6.9325 ± 0.0015 Å |
| c | 14.936 ± 0.003 Å |
| α | 90° |
| β | 111.737 ± 0.008° |
| γ | 90° |
| Cell volume | 2925.1 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.123 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2237328.cif 2237328.hkl |
| 181295 | 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 2/23/73. |
2237328.cif 2237328.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. |
2237328.cif 2237328.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237328.cif 2237328.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237328.cif 2237328.hkl |
| 75339 | 2013-03-09 | cif/ Adding structures of 2237328 via cif-deposit CGI script. |
2237328.cif |
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Users of the data should acknowledge the original authors of the
structural data.