Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105975
Preview
| Coordinates | 2105975.cif |
|---|---|
| Structure factors | 2105975.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H6 N2 O4 |
|---|---|
| Calculated formula | C5 H6 N2 O4 |
| SMILES | C(=O)(/C=C\C(=O)NC(=O)N)O |
| Title of publication | Unusual crystal structure of <i>N</i>-substituted maleamic acid – very strong effect of intramolecular hydrogen bonds |
| Authors of publication | Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 942 - 947 |
| a | 10.4325 ± 0.0008 Å |
| b | 6.7755 ± 0.0012 Å |
| c | 18.6056 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1315.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105975.cif 2105975.hkl |
| 181878 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105975.cif 2105975.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105975.cif 2105975.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105975.cif 2105975.hkl |
| 128028 | 2014-12-02 | cif/ hkl/ Adding structures of 2105974, 2105975 via cif-deposit CGI script. |
2105975.cif 2105975.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.