Information card for entry 2014294

Structure parameters

• Chemical name: 6-(4-Methoxybenzylamino)purin-3-ium chloride
• Formula: C13 H14 Cl N5 O
• Calculated formula: C13 H14 Cl N5 O
• SMILES: [Cl-].O(c1ccc(CNc2nc[nH+]c3c2[nH]cn3)cc1)C
• Title of publication: 6-(4-Methoxybenzylamino)purin-3-ium chloride
• Authors of publication: Trávníček, Zdeněk; Popa, Igor; Doležal, Karel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o662 - o664
• a: 20.224 ± 0.005 Å
• b: 4.991 ± 0.005 Å
• c: 13.365 ± 0.005 Å
• α: 90°
• β: 97.727 ± 0.005°
• γ: 90°
• Cell volume: 1336.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes