Information card for entry 2015693

Structure parameters

• Chemical name: {4(S)-(Piperidin-1-ylcarbonyl)-4-[3- (trifluoromethyl)benzenesulfonamido]butyl}guanidinium chloride
• Formula: C18 H27 Cl F3 N5 O3 S
• Calculated formula: C18 H27 Cl F3 N5 O3 S
• Title of publication: {4(<i>S</i>)-(Piperidin-1-ylcarbonyl)-4-[3-(trifluoromethyl)phenylsulfonamido]butyl}guanidinium chloride: a model of a graftable thrombin inhibitor
• Authors of publication: Michaux, Catherine; Salvagnini, Claudio; Norberg, Bernadette; Marchand-Brynaert, Jacqueline; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o691 - o693
• a: 8.371 ± 0.001 Å
• b: 9.351 ± 0.001 Å
• c: 29.554 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2313.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes