Information card for entry 7207112

Structure parameters

• Chemical name: 2-(2-(4,6-bis(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-1-yl) ethyl)phthalazin-1(2H)-one
• Formula: C17 H16 N6 O S2
• Calculated formula: C17 H16 N6 O S2
• SMILES: c1c2c(nc(nc2n(CCn2c(=O)c3ccccc3cn2)n1)SC)SC
• Title of publication: Role of arene interactions and substituent effects in conformational (syn/anti) control of 1,2-diarylethanes
• Authors of publication: Avasthi, Kamlakar; Kumar, Amar; Aswal, Sangeeta; Kant, Ruchir; Raghunandan, Resmi; Maulik, Prakas R.; Khanna, Ranjana S.; Ravikumar, Krishnan
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 383
• a: 16.708 ± 0.002 Å
• b: 15.732 ± 0.002 Å
• c: 14.436 ± 0.001 Å
• α: 90°
• β: 107.79 ± 0.01°
• γ: 90°
• Cell volume: 3613.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No