Information card for entry 2238251

Structure parameters

• Chemical name: 1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine
• Formula: C18 H20 F2 N2 O2 S
• Calculated formula: C18 H20 F2 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(c(c1)F)F
• Title of publication: 1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine
• Authors of publication: Sreenivasa, S.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Savanur, J.; Tonannavar, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1179
• a: 6.668 ± 0.0002 Å
• b: 36.0404 ± 0.0008 Å
• c: 7.6093 ± 0.0002 Å
• α: 90°
• β: 99.728 ± 0.002°
• γ: 90°
• Cell volume: 1802.35 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes