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Information card for entry 2019277
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Coordinates | 2019277.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 2-Ethyl-3-hydroxy-6-methylpyridinium hydrogen <i>N</i>-acetyl-<i>L</i>-glutamate |
---|---|
Formula | C15 H22 N2 O6 |
Calculated formula | C15 H22 N2 O6 |
SMILES | [nH+]1c(c(ccc1C)O)CC.[C@@H](NC(=O)C)(C(=O)[O-])CCC(=O)O |
Title of publication | Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogen <i>N</i>-acetyl-<small>L</small>-glutamate from powder diffraction data |
Authors of publication | Chernyshev, Vladimir V.; Efimov, Sergey Y.; Paseshnichenko, Ksenia A.; Shiryaev, Andrey A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 12 |
Pages of publication | 1549 - 1552 |
a | 27.821 ± 0.002 Å |
b | 12.0939 ± 0.0015 Å |
c | 4.9917 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1679.5 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Goodness-of-fit parameter for all reflections | 0.9824 |
Method of determination | powder diffraction |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176760 (current) | 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. |
2019277.cif |
92074 | 2014-01-12 | cif/ Adding structures of 2019276, 2019277 via cif-deposit CGI script. |
2019277.cif |
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Users of the data should acknowledge the original authors of the
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