Information card for entry 2236279

Structure parameters

• Chemical name: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}- 4-methoxyphenyl)-4-methylbenzenesulfonamide
• Formula: C23 H25 Br N4 O3 S2
• Calculated formula: C23 H25 Br N4 O3 S2
• SMILES: Brc1c(Sc2c(NS(=O)(=O)c3ccc(cc3)C)ccc(c2)OC)nc(nc1)N1CCCCC1
• Title of publication: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)-4-methylbenzenesulfonamide
• Authors of publication: Kumar, Mohan; Mallesha, L.; Sridhar, M. A.; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2831
• a: 9.8318 ± 0.0003 Å
• b: 10.3822 ± 0.0003 Å
• c: 13.4393 ± 0.0004 Å
• α: 96.654 ± 0.003°
• β: 103.085 ± 0.003°
• γ: 107.714 ± 0.003°
• Cell volume: 1247.36 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes