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Information card for entry 2239257
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| Coordinates | 2239257.cif |
|---|---|
| Structure factors | 2239257.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Hydroxyisoquinolin-2-ium hydrogen succinate |
|---|---|
| Chemical name | 1-Hydroxyisoquinolin-2-ium 3-carboxypropionate |
| Formula | C13 H13 N O5 |
| Calculated formula | C13 H13 N O5 |
| SMILES | c12c([nH+]ccc1cccc2)O.C(=O)(CCC(=O)[O-])O |
| Title of publication | 1-Hydroxyisoquinolin-2-ium hydrogen succinate |
| Authors of publication | Ambalatharasu, S.; Sankar, A.; Peramaiyan, G.; Chakkaravarthi, G.; Kanagadurai, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o491 |
| a | 9.553 ± 0.005 Å |
| b | 4.962 ± 0.003 Å |
| c | 12.706 ± 0.005 Å |
| α | 90° |
| β | 104.117 ± 0.005° |
| γ | 90° |
| Cell volume | 584.1 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239257.cif 2239257.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239257.cif 2239257.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239257.cif 2239257.hkl |
| 108829 | 2014-04-03 | cif/ hkl/ Adding structures of 2239257 via cif-deposit CGI script. |
2239257.cif 2239257.hkl |
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Users of the data should acknowledge the original authors of the
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