Information card for entry 2236275

Structure parameters

• Chemical name: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4- methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide
• Formula: C25 H29 Br N4 O3 S2
• Calculated formula: C25 H29 Br N4 O3 S2
• SMILES: Brc1c(Sc2c(NS(=O)(=O)c3c(cc(cc3C)C)C)ccc(OC)c2)nc(nc1)N1CCCCC1
• Title of publication: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide
• 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: 9
• Pages of publication: o2767
• a: 9.3334 ± 0.0005 Å
• b: 10.3635 ± 0.0004 Å
• c: 27.8258 ± 0.0011 Å
• α: 90°
• β: 92.924 ± 0.004°
• γ: 90°
• Cell volume: 2688 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes