Information card for entry 7227630

Structure parameters

• Chemical name: SB-NS-371
• Formula: C8 H9 F3 N2 S
• Calculated formula: C8 H9 F3 N2 S
• SMILES: CSc1c(c(C2CC2)[nH]n1)C(F)(F)F
• 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: 19.392 ± 0.005 Å
• b: 12.369 ± 0.005 Å
• c: 18.099 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.204 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4074 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.2134
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.2682
• Weighted residual factors for all reflections included in the refinement: 0.3318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No