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Information card for entry 2018601
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| Coordinates | 2018601.cif |
|---|---|
| Structure factors | 2018601.hkl |
| Original IUCr paper | HTML |
| Common name | dimethylammonium chelidamate |
|---|---|
| Chemical name | dimethylammonium 6-carboxy-4-hydroxypyridine-2-carboxylate |
| Formula | C9 H12 N2 O5 |
| Calculated formula | C9 H12 N2 O5 |
| SMILES | n1c(cc(cc1C(=O)O)O)C(=O)[O-].[nH+]1c(cc(cc1C(=O)[O-])O)C(=O)[O-].C[NH2+]C.C[NH2+]C |
| 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 | 7.3688 ± 0.0008 Å |
| b | 11.1416 ± 0.0012 Å |
| c | 14.3584 ± 0.0015 Å |
| α | 69.025 ± 0.008° |
| β | 79.438 ± 0.009° |
| γ | 72.455 ± 0.009° |
| Cell volume | 1045.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2018601.cif 2018601.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. |
2018601.cif 2018601.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018601.cif 2018601.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. | 2018601.cif 2018601.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. |
2018601.cif 2018601.hkl |
| 69725 | 2012-12-21 | cif/ Adding structures of 2018600, 2018601, 2018602, 2018603 via cif-deposit CGI script. |
2018601.cif |
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Users of the data should acknowledge the original authors of the
structural data.