Information card for entry 7153688

Structure parameters

• Chemical name: 2,3-Dichloro-N-[6-chloro-3-({[2-(hydroxymethyl)phenyl]methyl}oxy)-2- pyrazinyl]benzenesulfonamide
• Formula: C18 H14 Cl3 N3 O4 S
• Calculated formula: C18 H14 Cl3 N3 O4 S
• SMILES: n1cc(nc(c1OCc1ccccc1CO)NS(=O)(=O)c1c(c(ccc1)Cl)Cl)Cl
• Title of publication: Lead identification and structure-activity relationships of heteroarylpyrazole arylsulfonamides as allosteric CC-chemokine receptor 4 (CCR4) antagonists.
• Authors of publication: Miah, Afjal H.; Copley, Royston C. B.; O'Flynn, Daniel; Percy, Jonathan M.; Procopiou, Panayiotis A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 1779 - 1792
• a: 9.0361 ± 0.0016 Å
• b: 20.725 ± 0.002 Å
• c: 21.381 ± 0.006 Å
• α: 90°
• β: 96.612 ± 0.016°
• γ: 90°
• Cell volume: 3977.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No