Information card for entry 2013409

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidine
• Chemical name: 4,6-Bis(methylsulfanyl)-1-phthalimidopropyl-1H-pyrazolo[3,4-d]pyrimidine
• Formula: C18 H17 N5 O2 S2
• Calculated formula: C18 H17 N5 O2 S2
• SMILES: n1(ncc2c(SC)nc(SC)nc12)CCCN1C(=O)c2ccccc2C1=O
• Title of publication: Unusual molecular conformation in dissymmetric propylene-linker compounds containing pyrazolo[3,4-<i>d</i>]pyrimidine and phthalimide moieties
• Authors of publication: Avasthi, Kamlakar; Bhagat, Deepa; Bal, Chandralata; Sharon, Ashoke; Yadav, Umesh; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o409 - o412
• a: 10.471 ± 0.001 Å
• b: 13.1323 ± 0.0011 Å
• c: 14.0516 ± 0.0012 Å
• α: 90°
• β: 102.19 ± 0.01°
• γ: 90°
• Cell volume: 1888.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No