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Information card for entry 1552095
Preview
Coordinates | 1552095.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H18 N2 O7 |
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Calculated formula | C10 H18 N2 O7 |
SMILES | [NH3+][C@H](C(=O)[O-])CCC[NH3+].O=C([O-])C(=O)CCC(=O)O |
Title of publication | Characterization of molecular associations involving L-ornithine and alpha-ketoglutaric acid: Crystal structure of L-ornithinium alpha-ketoglutarate |
Authors of publication | H. Allouchi; R. Ceolin; L. Berthon; F. Tombret; I. B. Rietveld |
Journal of publication | Annales Pharmaceutiques Francaises |
Year of publication | 2014 |
Journal volume | 72 |
Pages of publication | 238 - 243 |
a | 15.4326 ± 0.0003 Å |
b | 5.2015 ± 0.0001 Å |
c | 16.2067 ± 0.0003 Å |
α | 90° |
β | 91.986 ± 0.001° |
γ | 90° |
Cell volume | 1300.17 ± 0.04 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0708 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1024 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
274176 (current) | 2022-03-31 | cif/1 Fixing some Z values and formulae |
1552095.cif |
216972 | 2019-07-12 | cif/ Adding structures of 1552095 via cif-deposit CGI script. |
1552095.cif |
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Users of the data should acknowledge the original authors of the
structural data.