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Information card for entry 2018389
Preview
Coordinates | 2018389.cif |
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Structure factors | 2018389.hkl |
Original IUCr paper | HTML |
Common name | dimethylammonium orotate‒orotic acid (1/1) |
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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 |
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The link is: https://www.crystallography.net/2018389.html
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