Information card for entry 2215279

Structure parameters

• Chemical name: 6-(4-Hydroxybenzylamino)purin-3-ium chloride
• Formula: C12 H12 Cl N5 O
• Calculated formula: C12 H12 Cl N5 O
• SMILES: Oc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1.[Cl-]
• Title of publication: 6-(4-Hydroxybenzylamino)purin-3-ium chloride: a protonated form of <i>para</i>-topoline
• Authors of publication: Trávníček, Zdeněk; George, Kara M.; Matiková-Maľarová, Miroslava; Baran, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3859 - o3859
• a: 4.2503 ± 0.0001 Å
• b: 25.5022 ± 0.0007 Å
• c: 11.3995 ± 0.0003 Å
• α: 90°
• β: 99.457 ± 0.003°
• γ: 90°
• Cell volume: 1218.82 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes