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Information card for entry 2018603
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| Coordinates | 2018603.cif |
|---|---|
| Structure factors | 2018603.hkl |
| Original IUCr paper | HTML |
| Common name | chelidamic acid dimethyl ester monohydrate |
|---|---|
| Chemical name | dimethyl 4-hydroxypyridine-2,6-dicarboxylate monohydrate |
| Formula | C9 H11 N O6 |
| Calculated formula | C9 H11 N O6 |
| SMILES | COC(=O)c1cc(O)cc(n1)C(=O)OC.O |
| Title of publication | Pseudopolymorphs of chelidamic acid and its dimethyl ester |
| Authors of publication | Tutughamiarso, Maya; Pisternick, Thorsten; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o344 - o350 |
| a | 17.241 ± 0.003 Å |
| b | 6.1519 ± 0.0012 Å |
| c | 20.71 ± 0.004 Å |
| α | 90° |
| β | 107.96 ± 0.03° |
| γ | 90° |
| Cell volume | 2089.6 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018603.cif 2018603.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018603.cif 2018603.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018603.cif 2018603.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. | 2018603.cif 2018603.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018603.cif 2018603.hkl |
| 69725 | 2012-12-21 | cif/ Adding structures of 2018600, 2018601, 2018602, 2018603 via cif-deposit CGI script. |
2018603.cif |
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Users of the data should acknowledge the original authors of the
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