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Information card for entry 7218927
Preview
| Coordinates | 7218927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2E)-2-(ethoxycarbonyl)-3-[(3-nitrophenyl)amino]prop-2-enoic acid |
|---|---|
| Formula | C12 H12 N2 O6 |
| Calculated formula | C12 H12 N2 O6 |
| SMILES | OC(=O)\C(=C/Nc1cc(N(=O)=O)ccc1)C(=O)OCC |
| Title of publication | Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses |
| Authors of publication | Venkatesan, Perumal; Thamotharan, Subbiah; Kumar, Rajendran Ganesh; Ilangovan, Andivelu |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 904 |
| a | 11.423 ± 0.0007 Å |
| b | 8.6148 ± 0.0005 Å |
| c | 13.9893 ± 0.0009 Å |
| α | 90° |
| β | 112.165 ± 0.004° |
| γ | 90° |
| Cell volume | 1274.91 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218927.cif |
| 180520 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218927.cif |
| 133141 | 2015-03-06 | cif/ Updating files of 7218923, 7218924, 7218925, 7218926, 7218927 Original log message: Adding full bibliography for 7218923--7218927.cif. |
7218927.cif |
| 127953 | 2014-11-28 | cif/ Adding structures of 7218923, 7218924, 7218925, 7218926, 7218927 via cif-deposit CGI script. |
7218927.cif |
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Users of the data should acknowledge the original authors of the
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