Information card for entry 1504280

Structure parameters

• Common name: cyclophane
• Chemical name: 6,6'-Dimethylsulfanyl-4-oxo-4,5-dihydro -monoxa[4.3](1,4)(1',5')-1H-pyrazolo[3,4-d] pyrimidinophane
• Formula: C18 H20 N8 O2 S2
• Calculated formula: C18 H20 N8 O2 S2
• SMILES: c1(nc2c3c(n(CCCn4c5c(c(=O)n(c(n5)SC)CCCO2)cn4)nc3)n1)SC
• Title of publication: Pyrazolo[3,4-d]pyrimidinophanes: convenient synthesis of a new class of cyclophane and X-ray structure of the first representative.
• Authors of publication: Avasthi, Kamlakar; Ansari, Amantullah; Tewari, Ashish K.; Kant, Ruchir; Maulik, Prakas R.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5290 - 5293
• a: 13.075 ± 0.003 Å
• b: 16.85 ± 0.01 Å
• c: 9.3 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No