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Information card for entry 2226175
Preview
| Coordinates | 2226175.cif |
|---|---|
| Structure factors | 2226175.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolin-2-ium-2-yl)propanoate monohydrate |
|---|---|
| Formula | C13 H13 N O5 |
| Calculated formula | C13 H13 N O5 |
| SMILES | O.O=C(O)CC([n+]1cc2c(cc1)cccc2)C(=O)[O-] |
| Title of publication | (<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolinium-2-yl)propanoate monohydrate |
| Authors of publication | Stilinović, Vladimir; Frkanec, Leo; Kaitner, Branko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1427 |
| a | 10.103 ± 0.0015 Å |
| b | 8.0706 ± 0.0008 Å |
| c | 7.8911 ± 0.001 Å |
| α | 90° |
| β | 104.282 ± 0.014° |
| γ | 90° |
| Cell volume | 623.53 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.2217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226175.cif 2226175.hkl |
| 181182 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226175.cif 2226175.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226175.cif 2226175.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226175.cif 2226175.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226175.cif 2226175.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226175.cif 2226175.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226175.cif 2226175.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226175.cif |
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Users of the data should acknowledge the original authors of the
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