Information card for entry 2012746

Structure parameters

• Common name: 4-Oxo-4,5-dihydropyrazolo[3,4-d]pyrimidine
• Chemical name: 6-methylsulfanyl-1-(3-phenylpropyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine- 4-one
• Formula: C15 H16 N4 O S
• Calculated formula: C15 H16 N4 O S
• SMILES: n1(ncc2c(=O)[nH]c(nc12)SC)CCCc1ccccc1
• Title of publication: A dimeric layered structure of a 4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine compound
• Authors of publication: Avasthi, Kamlakar; Rawat, Diwan S.; Sarkhel, Sanjay; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o325 - o327
• a: 9.4742 ± 0.0008 Å
• b: 19.287 ± 0.001 Å
• c: 33.032 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6035.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.523
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes