Information card for entry 2214994

Structure parameters

• Common name: 7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate
• Chemical name: 6-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-7-yl)hexanoic acid monohydrate
• Formula: C13 H20 N4 O5
• Calculated formula: C13 H20 N4 O5
• SMILES: O=C1N(C(=O)c2n(cnc2N1C)CCCCCC(=O)O)C.O
• Title of publication: 7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate
• Authors of publication: Carvalho, José João; Emmerling, Franziska; Schneider, Rudolf J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3718 - o3718
• a: 4.37 ± 0.004 Å
• b: 34.55 ± 0.02 Å
• c: 9.96 ± 0.009 Å
• α: 90°
• β: 93.21 ± 0.03°
• γ: 90°
• Cell volume: 1501 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1809
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes