Information card for entry 7230999

Structure parameters

• Common name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl) sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Chemical name: Sildenafil toluene solvate
• Formula: C51 H68 N12 O8 S2
• Calculated formula: C51 H68 N12 O8 S2
• Title of publication: Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates
• Authors of publication: Barbas, Rafael; Prohens, Rafel; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 32
• Pages of publication: 4526
• a: 14.8287 ± 0.0006 Å
• b: 14.3781 ± 0.0006 Å
• c: 12.7277 ± 0.0005 Å
• α: 90°
• β: 106.483 ± 0.001°
• γ: 90°
• Cell volume: 2602.13 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No