Information card for entry 2233936

Structure parameters

• Chemical name: 2-Amino-3-(hydroxymethyl)pyridinium 2-benzoylbenzoate monohydrate
• Formula: C20 H20 N2 O5
• Calculated formula: C20 H20 N2 O5
• SMILES: c1(ccccc1C(=O)[O-])C(=O)c1ccccc1.c1(c([nH+]ccc1)N)CO.O
• Title of publication: 2-Amino-3-(hydroxymethyl)pyridinium 2-benzoylbenzoate monohydrate
• Authors of publication: Odabaşoğlu, Hakkı Yasin; Büyükgüngör, Orhan; Avinç, Osman Ozan; Odabaşoğlu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o707 - o708
• a: 15.9259 ± 0.0011 Å
• b: 8.4898 ± 0.0004 Å
• c: 27.6362 ± 0.0019 Å
• α: 90°
• β: 93.468 ± 0.005°
• γ: 90°
• Cell volume: 3729.8 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes