Information card for entry 2017130

Structure parameters

• Chemical name: Bis{3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic acid} dichloromethane 0.72-solvate diethyl ether solvate monohydrate
• Formula: C20.36 H24.72 Br Cl0.72 N3 O5 S
• Calculated formula: C20.361 H22.722 Br Cl0.722 N3 O5 S
• SMILES: OC(=O)CCc1nn(c(c1)c1ccc(cc1)Br)c1ccc(cc1)S(=O)(=O)N.CCOCC.ClCCl.O
• Title of publication: 3-[1-(4-Sulfamoylphenyl)-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic acid–dichloromethane–diethyl ether–water (2/0.72/1/1)
• Authors of publication: Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o296 - o299
• a: 49.255 ± 0.015 Å
• b: 11.702 ± 0.003 Å
• c: 16.181 ± 0.005 Å
• α: 90°
• β: 95.567 ± 0.004°
• γ: 90°
• Cell volume: 9282 ± 5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes