Information card for entry 2238053

Structure parameters

• Chemical name: 1-(2,4-Dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
• Formula: C18 H20 Cl2 N2 O2 S
• Calculated formula: C18 H20 Cl2 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1Cl)Cl
• Title of publication: An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
• Authors of publication: Sreenivasa, S.; ManojKumar, K. E.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Jayashree, Yenagi; Tonannavar, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o782
• a: 28.2896 ± 0.0005 Å
• b: 28.2896 ± 0.0005 Å
• c: 13.3041 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9220.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes