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Information card for entry 1543661
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| Coordinates | 1543661.cif |
|---|---|
| Structure factors | 1543661.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1<i>H</i>-Benzo[<i>d</i>]imidazol-3-ium (<i>Z</i>)-3-carboxyprop-2-enoate |
|---|---|
| Formula | C11 H10 N2 O4 |
| Calculated formula | C11 H10 N2 O4 |
| SMILES | c12ccccc1[nH+]c[nH]2.C(=O)(/C=C\C(=O)O)[O-] |
| Title of publication | 1<i>H</i>-Benzo[<i>d</i>]imidazol-3-ium (<i>Z</i>)-3-carboxyprop-2-enoate |
| Authors of publication | Amudha, M.; Gunasekaran, B.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161025 |
| a | 12.8062 ± 0.0018 Å |
| b | 5.4759 ± 0.0008 Å |
| c | 15.84 ± 0.002 Å |
| α | 90° |
| β | 92.709 ± 0.004° |
| γ | 90° |
| Cell volume | 1109.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543661.cif 1543661.hkl |
| 184428 | 2016-07-13 | cif/ hkl/ Adding structures of 1543661 via cif-deposit CGI script. |
1543661.cif 1543661.hkl |
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Users of the data should acknowledge the original authors of the
structural data.