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Information card for entry 2105974
Preview
| Coordinates | 2105974.cif |
|---|---|
| Structure factors | 2105974.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C6 H7 N O5 |
|---|---|
| Calculated formula | C6 H7 N O5 |
| SMILES | C(=O)(/C=C\C(=O)NCC(=O)O)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 | 8.1895 ± 0.0007 Å |
| b | 9.8902 ± 0.0009 Å |
| c | 10.6709 ± 0.0009 Å |
| α | 113.376 ± 0.001° |
| β | 104.25 ± 0.001° |
| γ | 103.472 ± 0.001° |
| Cell volume | 713.87 ± 0.11 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2105974.cif 2105974.hkl |
| 188723 | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2105974.cif 2105974.hkl |
| 181878 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105974.cif 2105974.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. |
2105974.cif 2105974.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. |
2105974.cif 2105974.hkl |
| 128028 | 2014-12-02 | cif/ hkl/ Adding structures of 2105974, 2105975 via cif-deposit CGI script. |
2105974.cif 2105974.hkl |
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Users of the data should acknowledge the original authors of the
structural data.