Information card for entry 2238482

Structure parameters

• Chemical name: 6-Amino-2-(pivaloylamino)pyridinium benzoate
• Formula: C17 H21 N3 O3
• Calculated formula: C17 H21 N3 O3
• SMILES: O=C(Nc1[nH+]c(N)ccc1)C(C)(C)C.[O-]C(=O)c1ccccc1
• Title of publication: 6-Amino-2-(pivaloylamino)pyridinium benzoate
• Authors of publication: Checińska, Lilianna; Ośmiałowski, Borys; Valkonen, Arto
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1483 - o1484
• a: 15.1438 ± 0.0004 Å
• b: 5.7099 ± 0.0002 Å
• c: 18.7388 ± 0.0006 Å
• α: 90°
• β: 91.967 ± 0.002°
• γ: 90°
• Cell volume: 1619.38 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes