Information card for entry 7207113

Structure parameters

• Chemical name: 2-(2-(4-chloro-6-(methylthio)-1H-pyrazolo [3,4-d]pyrimidin-1-yl)ethyl)phthalazin-1(2H)-one
• Formula: C16 H13 Cl N6 O S
• Calculated formula: C16 H13 Cl N6 O S
• SMILES: c1c2c(Cl)nc(nc2n(CCn2c(=O)c3ccccc3cn2)n1)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: 9.161 ± 0.001 Å
• b: 14.063 ± 0.001 Å
• c: 13.109 ± 0.001 Å
• α: 90°
• β: 102.12 ± 0.01°
• γ: 90°
• Cell volume: 1651.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No