Information card for entry 7153687

Structure parameters

• Chemical name: 2,3-Dichloro-N-[1-methyl-4-(methyloxy)-1H-indazol-3-yl]benzenesulfonamide
• Formula: C15 H13 Cl2 N3 O3 S
• Calculated formula: C15 H13 Cl2 N3 O3 S
• SMILES: n1(nc(c2c(cccc12)OC)NS(=O)(=O)c1c(c(ccc1)Cl)Cl)C
• 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: 7.9294 ± 0.0012 Å
• b: 12.763 ± 0.002 Å
• c: 16.761 ± 0.003 Å
• α: 96.664 ± 0.017°
• β: 99.981 ± 0.017°
• γ: 97.378 ± 0.014°
• Cell volume: 1640.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No