Information card for entry 7155529

Structure parameters

• Chemical name: tert-butyl (1-((3r,5r,7r)-adamantan-1-yl)but-3-en-1-yl)carbamate
• Formula: C19 H31 N O2
• Calculated formula: C19 H31 N O2
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC=C)C12CC3CC(C2)CC(C1)C3
• Title of publication: Stereoselective synthesis of novel adamantane derivatives with high potency against rimantadine-resistant influenza A virus strains.
• Authors of publication: Kuznetsov, Nikolai Yu; Tikhov, Rabdan M.; Godovikov, Ivan A.; Medvedev, Michael G.; Lyssenko, Konstantin A.; Burtseva, Elena I.; Kirillova, Elena S.; Bubnov, Yuri N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3152 - 3157
• a: 10.3207 ± 0.0002 Å
• b: 17.168 ± 0.0004 Å
• c: 10.4198 ± 0.0002 Å
• α: 90°
• β: 96.038 ± 0.001°
• γ: 90°
• Cell volume: 1836 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No