Information card for entry 2237315

Structure parameters

• Common name: 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine
• Chemical name: 1-(4-Methylphenylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
• Formula: C19 H21 F3 N2 O2 S
• Calculated formula: C19 H21 F3 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1C(F)(F)F
• Title of publication: 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine
• Authors of publication: Sreenivasa, S.; Anitha, H. C.; ManojKumar, K. E.; Tonannavar, J.; Jayashree, Yenagi; Suchetan, P. A.; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o239
• a: 9.5044 ± 0.0003 Å
• b: 9.8389 ± 0.0003 Å
• c: 12.1473 ± 0.0004 Å
• α: 72.036 ± 0.001°
• β: 77.024 ± 0.001°
• γ: 62.384 ± 0.001°
• Cell volume: 952.95 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes