Information card for entry 2232472

Structure parameters

• Common name: Pentoxifylline
• Chemical name: 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione
• Formula: C13 H18 N4 O3
• Calculated formula: C13 H18 N4 O3
• SMILES: O=C1N(CCCCC(=O)C)C(=O)N(c2c1n(C)cn2)C
• Title of publication: Monoclinic polymorph of 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione
• Authors of publication: Stepanovs, Dmitrijs; Mishnev, Anatoly
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2851
• a: 9.743 ± 0.006 Å
• b: 17.41 ± 0.008 Å
• c: 7.956 ± 0.003 Å
• α: 90°
• β: 90.89 ± 0.02°
• γ: 90°
• Cell volume: 1349.4 ± 1.2 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.1271
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes