Information card for entry 2011424

Structure parameters

• Common name: terbogrel
• Chemical name: E-6-[4-(3-tert-butyl-2-cyanoguanidino)phenyl]-6-(3-pyridyl)hex-5-enoic acid
• Formula: C23 H27 N5 O2
• Calculated formula: C23 H27 N5 O2
• SMILES: CC(C)(C)NC(=N/C#N)/Nc1cccc(c1)/C(=C\CCCC(=O)O)c1cccnc1
• Title of publication: Terbogrel, a dual-acting agent for thromboxane receptor antagonism and thromboxane synthase inhibition
• Authors of publication: Michaux, Catherine; Norberg, Bernadette; Dogné , Jean-Michel; Durant, François; Masereel, Bernard; Delarge, Jacques; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1265 - 1266
• a: 14.934 ± 0.001 Å
• b: 10.115 ± 0.001 Å
• c: 15.74 ± 0.001 Å
• α: 90°
• β: 113.049 ± 0.005°
• γ: 90°
• Cell volume: 2187.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes