Information card for entry 7157220

Structure parameters

• Formula: C13 H9 F5 N2 O S
• Calculated formula: C13 H9 F5 N2 O S
• Title of publication: Synthesis of kinase inhibitors containing a pentafluorosulfanyl moiety.
• Authors of publication: Sansook, Supojjanee; Ocasio, Cory A.; Day, Iain J.; Tizzard, Graham J.; Coles, Simon J.; Fedorov, Oleg; Bennett, James M.; Elkins, Jonathan M.; Spencer, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8655 - 8660
• a: 6.07381 ± 0.00017 Å
• b: 10.7631 ± 0.0003 Å
• c: 19.448 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No