Information card for entry 4501787

Structure parameters

• Common name: 3-(N9-adeninyl)propanoic acid.HCl
• Chemical name: 6-amino-9-(2-carboxyethyl)-9H-purin-1-ium chloride
• Formula: C8 H12 Cl N5 O3
• Calculated formula: C8 H12 Cl N5 O3
• SMILES: c1[nH]c(c2c(n1)[n+](cn2)CCC(=O)O)N.O.[Cl-]
• Title of publication: Contrasting Crystallographic Signatures of 9-Carboxypropyl Adeninium Cation: Adenine Dimerization vs Carboxylic Group Interaction
• Authors of publication: Kumar, Jitendra; Awasthi, Shubhra; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3555
• a: 28.697 ± 0.004 Å
• b: 15.767 ± 0.002 Å
• c: 5.108 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No