Information card for entry 2236298

Structure parameters

• Chemical name: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4- methoxyphenyl)benzenesulfonamide
• Formula: C22 H23 Br N4 O3 S2
• Calculated formula: C22 H23 Br N4 O3 S2
• SMILES: COc1ccc(c(c1)Sc1nc(ncc1Br)N1CCCCC1)NS(=O)(=O)c1ccccc1
• Title of publication: <i>N</i>-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)benzenesulfonamide
• 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: 11
• Pages of publication: o3209 - o3210
• a: 13.6081 ± 0.0006 Å
• b: 14.5662 ± 0.0005 Å
• c: 14.7502 ± 0.0007 Å
• α: 74.439 ± 0.004°
• β: 69.077 ± 0.004°
• γ: 62.581 ± 0.004°
• Cell volume: 2405.1 ± 0.2 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: 0.0776
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes