Information card for entry 2018730

Structure parameters

• Common name: (furosemide).(pentoxifylline).(water)
• Chemical name: 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid‒3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione‒ water (1/1/1)
• Formula: C25 H31 Cl N6 O9 S
• Calculated formula: C25 H31 Cl N6 O9 S
• SMILES: S(=O)(=O)(N)c1c(cc(c(c1)C(=O)O)NCc1occc1)Cl.CC(=O)CCCCN1C(=O)N(c2c(C1=O)n(cn2)C)C.O
• Title of publication: Multicomponent pharmaceutical cocrystals: furosemide and pentoxifylline
• Authors of publication: Stepanovs, Dmitrijs; Mishnev, Anatoly
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o488 - o491
• a: 8.4052 ± 0.0002 Å
• b: 9.4494 ± 0.0003 Å
• c: 19.6748 ± 0.0009 Å
• α: 92.649 ± 0.001°
• β: 99.17 ± 0.002°
• γ: 111.466 ± 0.001°
• Cell volume: 1426.35 ± 0.09 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes