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Information card for entry 2018389
Preview
| Coordinates | 2018389.cif |
|---|---|
| Structure factors | 2018389.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | dimethylammonium orotate–orotic acid (1/1) |
|---|---|
| Chemical name | dimethylammonium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula | C12 H15 N5 O8 |
| Calculated formula | C12 H15 N5 O8 |
| SMILES | N1C(=O)C=C(C(=O)[O-])NC1=O.N1C(=O)C=C(C(=O)O)NC1=O.C[NH2+]C |
| Title of publication | Conformational studies of hydantoin-5-acetic acid and orotic acid |
| Authors of publication | Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o92 - o98 |
| a | 8.111 ± 0.001 Å |
| b | 8.9503 ± 0.0011 Å |
| c | 11.6804 ± 0.0015 Å |
| α | 112.366 ± 0.003° |
| β | 97.263 ± 0.002° |
| γ | 104.621 ± 0.002° |
| Cell volume | 734.94 ± 0.16 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 | 0.1418 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018389.cif 2018389.hkl |
| 180852 | 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 2/01/83. |
2018389.cif 2018389.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. |
2018389.cif 2018389.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018389.cif 2018389.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. | 2018389.cif 2018389.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018389.cif 2018389.hkl |
| 38431 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018387, 2018388, 2018389, 2018390 via cif-deposit CGI script. |
2018389.cif |
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Users of the data should acknowledge the original authors of the
structural data.