Information card for entry 7223973

Structure parameters

• Common name: Sildenafil Citrate (Viagra)
• 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-methylpiperaziniumcitrate semihydrate
• Formula: C28 H39 N6 O11.5 S
• Calculated formula: C28 H39 N6 O11.5 S
• Title of publication: Characterising the role of water in sildenafil citrate by NMR crystallography
• Authors of publication: Abraham, Anuji; Apperley, David C.; Byard, Stephen J.; Ilott, Andrew J.; Robbins, Andrew J.; Zorin, Vadim; Harris, Robin K.; Hodgkinson, Paul
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1054
• a: 24.029 ± 0.001 Å
• b: 10.9805 ± 0.0005 Å
• c: 24.3497 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6424.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No