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Information card for entry 7212727
Preview
| Coordinates | 7212727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Form II of ethenzamide and ethylmalonic acid cocrystal |
|---|---|
| Chemical name | Form II of ethenzamide and ethylmalonic acid cocrystal |
| Formula | C14 H19 N O6 |
| Calculated formula | C14 H19 N O6 |
| SMILES | O=C(O)C(C(=O)O)CC.O(c1c(C(=O)N)cccc1)CC |
| Title of publication | Conformational and enantiotropic polymorphism of a 1 : 1 cocrystal involving ethenzamide and ethylmalonic acid |
| Authors of publication | Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3691 |
| a | 14.501 ± 0.003 Å |
| b | 7.6438 ± 0.0015 Å |
| c | 14.323 ± 0.003 Å |
| α | 90° |
| β | 108.45 ± 0.03° |
| γ | 90° |
| Cell volume | 1506 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.1071 |
| Residual factor for significantly intense reflections | 0.0962 |
| Weighted residual factors for significantly intense reflections | 0.2261 |
| Weighted residual factors for all reflections included in the refinement | 0.2345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.286 |
| 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. |
7212727.cif |
| 180458 | 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 7/21/27. |
7212727.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7212727.cif |
| 93251 | 2014-01-12 | cif/ Adding structures of 7212726, 7212727, 7212728 via cif-deposit CGI script. |
7212727.cif |
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Users of the data should acknowledge the original authors of the
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