Information card for entry 2013410

Structure parameters

• Common name: Parazolo[3,4-d]pyrimidine
• Chemical name: 6-Methylsulfanyl-1-phthalimidopropyl-4-pyrrolidino-1H- pyrazolo[3,4-d]pyrimidine
• Formula: C21 H22 N6 O2 S
• Calculated formula: C21 H22 N6 O2 S
• SMILES: n1(ncc2c(nc(SC)nc12)N1CCCC1)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: 7.5993 ± 0.0006 Å
• b: 9.3968 ± 0.0007 Å
• c: 15.376 ± 0.002 Å
• α: 80.684 ± 0.008°
• β: 82.48 ± 0.01°
• γ: 72.685 ± 0.006°
• Cell volume: 1030.41 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No