Information card for entry 4106571

Structure parameters

• Formula: C15 H26 Cl N
• Calculated formula: C15 H26 Cl N
• SMILES: C1(CCC2(CC1)C1CC3CC2CC(C3)C1)[NH3+].[Cl-]
• Title of publication: Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M2
• Authors of publication: Jun Wang; Chunlong Ma; Giacomo Fiorin; Vincenzo Carnevale; Tuo Wang; Fanghao Hu; Robert A. Lamb; Lawrence H. Pinto; Mei Hong; Michael L. Klein; William F. DeGrado
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12834 - 12841
• a: 36.2592 ± 0.0014 Å
• b: 6.5906 ± 0.0003 Å
• c: 11.6976 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2795.4 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No