Information card for entry 7153690

Structure parameters

• Chemical name: 2,3-Dichloro-N-[2-(1H-tetrazol-1-yl)phenyl]benzenesulfonamide
• Formula: C13 H9 Cl2 N5 O2 S
• Calculated formula: C13 H9 Cl2 N5 O2 S
• SMILES: c1(c(c(ccc1)Cl)Cl)S(=O)(=O)Nc1c(cccc1)n1nnnc1
• 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: 7.439 ± 0.0009 Å
• b: 8.477 ± 0.0012 Å
• c: 13.0579 ± 0.0015 Å
• α: 88.763 ± 0.011°
• β: 84.177 ± 0.01°
• γ: 64.88 ± 0.013°
• Cell volume: 741.5 ± 0.18 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: 0.0461
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No