Information card for entry 2019276

Structure parameters

• 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: 12.7258 ± 0.0014 Å
• b: 14.4642 ± 0.0016 Å
• c: 4.4683 ± 0.0011 Å
• α: 90°
• β: 92.528 ± 0.017°
• γ: 90°
• Cell volume: 821.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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
• Goodness-of-fit parameter for all reflections: 1.0112
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No