Information card for entry 7157221

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: 16.2237 ± 0.0016 Å
• b: 5.6641 ± 0.0003 Å
• c: 16.3505 ± 0.0013 Å
• α: 90°
• β: 119.308 ± 0.012°
• γ: 90°
• Cell volume: 1310.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No