Information card for entry 2205085

Structure parameters

• Common name: Sildenafil citrate monohydrate
• Chemical name: 1-{[3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)- 4-ethoxyphenyl]sulfonyl}-4-methylpiperazinium citrate monohydrate
• Formula: C28 H40 N6 O12 S
• Calculated formula: C28 H40 N6 O12 S
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(c(cc1)OCC)c1[nH]c(=O)c2c(n1)c(nn2C)CCC.C(=O)(O)CC(O)(CC(=O)O)C(=O)[O-].O
• Title of publication: Sildenafil citrate monohydrate
• Authors of publication: Yathirajan, Hemmige S.; Basavegowda, Nagaraj; Nagaraja, Padmarajaiah; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o489 - o491
• a: 24.002 ± 0.004 Å
• b: 10.9833 ± 0.0017 Å
• c: 24.364 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6422.9 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes