Information card for entry 7227631

Structure parameters

• Chemical name: SB-NS-357
• Formula: C14 H11 F3 O2 S2
• Calculated formula: C14 H11 F3 O2 S2
• SMILES: c12ccccc1cc(C(=O)C(=C(SC)SC)C(F)(F)F)o2
• Title of publication: Efficient trifluoromethylation of C(sp2)‒H functionalized α-oxoketene dithioacetals: a route to the regioselective synthesis of functionalized trifluoromethylated pyrazoles
• Authors of publication: Sharma, N.; Kumari, N.; Chundawat, T. S.; Kumar, S.; Bhagat, S.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 10150
• a: 13.456 ± 0.005 Å
• b: 10.034 ± 0.005 Å
• c: 22.429 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3028 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No