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Information card for entry 2240737
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| Coordinates | 2240737.cif |
|---|---|
| Structure factors | 2240737.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1<i>H</i>-imidazol-3-ium (1,3-dioxoisoindolin-2-yl)acetate |
|---|---|
| Formula | C13 H11 N3 O4 |
| Calculated formula | C13 H11 N3 O4 |
| SMILES | O=C1N(C(=O)c2ccccc12)CC(=O)[O-].[nH]1c[nH+]cc1 |
| Title of publication | Crystal structure of 1<i>H</i>-imidazol-3-ium 2-(1,3-dioxoisoindolin-2-yl)acetate |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Potgieter, Herman; Ali, Muizz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o979 - o980 |
| a | 9.875 ± 0.0007 Å |
| b | 18.0543 ± 0.0015 Å |
| c | 7.0942 ± 0.0005 Å |
| α | 90° |
| β | 100.955 ± 0.007° |
| γ | 90° |
| Cell volume | 1241.75 ± 0.16 Å3 |
| Cell temperature | 150.02 ± 0.11 K |
| Ambient diffraction temperature | 150.02 ± 0.11 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240737.cif 2240737.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240737.cif 2240737.hkl |
| 136899 | 2015-05-18 | cif/ hkl/ Adding structures of 2240737 via cif-deposit CGI script. |
2240737.cif 2240737.hkl |
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Users of the data should acknowledge the original authors of the
structural data.