Information card for entry 4037513

Structure parameters

• Chemical name: (1R,5S,7S)-7-[(benzyloxy)methyl]-2-tosyl-6-oxa-2-azabicyclo[3.2.1]octane
• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2C[C@@H](O[C@@H]2COCc2ccccc2)CC1)c1ccc(cc1)C
• Title of publication: Diastereoselective Construction of the 6-Oxa-2-azabicyclo[3.2.1]octane Scaffold from Chiral α-Hydroxyaldehyde Derivatives by the Aza-Prins Reaction.
• Authors of publication: Mahía, Alejandro; Badorrey, Ramón; Gálvez, José A; Díaz-de-Villegas, María D
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8048 - 8057
• a: 10.1421 ± 0.0006 Å
• b: 8.1506 ± 0.0004 Å
• c: 12.8445 ± 0.0008 Å
• α: 90°
• β: 112.215 ± 0.007°
• γ: 90°
• Cell volume: 982.97 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No