Information card for entry 2012986

Structure parameters

• Chemical name: N-tert-Butyl-N'-[(2-cyclohexylamino-5-nitrobenzene)sulfonyl]urea
• Formula: C17 H26 N4 O5 S
• Calculated formula: C17 H26 N4 O5 S
• SMILES: S(=O)(=O)(NC(=O)NC(C)(C)C)c1c(NC2CCCCC2)ccc(N(=O)=O)c1
• Title of publication: <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-(2-cyclohexylamino-5-nitrobenzenesulfonyl)urea, BM531, a dual-acting agent for thromboxane receptor antagonism and thromboxane synthase inhibition
• Authors of publication: Michaux, Catherine; Dogné, Jean-Michel; Norberg, Bernadette; Durant, François; Masereel, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o621 - o623
• a: 14.447 ± 0.005 Å
• b: 11.579 ± 0.005 Å
• c: 24.981 ± 0.005 Å
• α: 90°
• β: 95.195 ± 0.005°
• γ: 90°
• Cell volume: 4162 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.079
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes