Information card for entry 2235819

Structure parameters

• Chemical name: <i>N</i>-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfanyl}- 4-methoxyphenyl)-4-methylbenzenesulfonamide
• Formula: C22 H23 Br N4 O4 S2
• Calculated formula: C22 H23 Br N4 O4 S2
• SMILES: COc1ccc(c(c1)Sc1nc(ncc1Br)N1CCOCC1)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: <i>N</i>-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)-4-methylbenzenesulfonamide
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Kumar, Mohan; Mallesha, L.; Sridhar, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2590 - o2591
• a: 10.0321 ± 0.0003 Å
• b: 17.4842 ± 0.0006 Å
• c: 13.9095 ± 0.0004 Å
• α: 90°
• β: 91.699 ± 0.003°
• γ: 90°
• Cell volume: 2438.7 ± 0.13 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: 0.0706
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes