Information card for entry 7155530

Structure parameters

• Chemical name: 4-((3r,5r,7r)-adamantan-1-yl)-6-(bromomethyl)-2-(tert-butoxy)-5,6-dihydro-4H-1,3-oxazine
• Formula: C19 H30 Br N O2
• Calculated formula: C19 H30 Br N O2
• SMILES: BrC[C@@H]1OC(=N[C@@H](C1)C12CC3CC(C1)CC(C2)C3)OC(C)(C)C
• 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: 10.6735 ± 0.0007 Å
• b: 11.9007 ± 0.0008 Å
• c: 14.2306 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1807.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No